Mercurial > repos > chemteam > ambertools_acpype

annotate macros.xml @ 13:095ad4d096d1 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:18:33 +0000
parents a0c154146234
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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diff changeset
1 <macros>
13
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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2 <token name="@TOOL_VERSION@">21.10</token>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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3 <xml name="requirements">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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4 <requirements>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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5 <requirement type="package" version="@TOOL_VERSION@">ambertools</requirement>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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6 <yield/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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7 </requirements>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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8 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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9 <xml name="builtin_amberfiles">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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10 <param name="arg_filename" type="select" label="File">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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11 <option value="epASN.prepin">epASN.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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12 <option value="epACE.prepin">epACE.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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13 <option value="GLYCAM_06j-1.prep">GLYCAM_06j-1.prep</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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14 <option value="toyrna.in">toyrna.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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15 <option value="epTRP.prepin">epTRP.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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16 <option value="epSER.prepin">epSER.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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17 <option value="epALA.prepin">epALA.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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18 <option value="epASP.prepin">epASP.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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19 <option value="amino12.in">amino12.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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20 <option value="amino10.in">amino10.in</option>
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21 <option value="epPHE.prepin">epPHE.prepin</option>
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22 <option value="uni_amino03.in">uni_amino03.in</option>
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23 <option value="aminoct12.in">aminoct12.in</option>
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24 <option value="epTHR.prepin">epTHR.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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25 <option value="uni_aminoct03.in">uni_aminoct03.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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26 <option value="epNME.prepin">epNME.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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27 <option value="chcl3.in">chcl3.in</option>
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28 <option value="all_aminont03.in">all_aminont03.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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29 <option value="epTYR.prepin">epTYR.prepin</option>
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30 <option value="epVAL.prepin">epVAL.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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31 <option value="epGLU.prepin">epGLU.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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32 <option value="meoh.in">meoh.in</option>
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33 <option value="all_aminoct03.in">all_aminoct03.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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34 <option value="epHID.prepin">epHID.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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35 <option value="all_amino03.in">all_amino03.in</option>
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36 <option value="aminont10.in">aminont10.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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37 <option value="epLEU.prepin">epLEU.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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38 <option value="GLYCAM_lipids_06h.prep">GLYCAM_lipids_06h.prep</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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39 <option value="GLYCAM_06EPb.prep">GLYCAM_06EPb.prep</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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40 <option value="epILE.prepin">epILE.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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41 <option value="epHIE.prepin">epHIE.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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42 <option value="aminoct10.in">aminoct10.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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43 <option value="epCYS.prepin">epCYS.prepin</option>
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44 <option value="epGLN.prepin">epGLN.prepin</option>
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45 <option value="epLYS.prepin">epLYS.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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46 <option value="epARG.prepin">epARG.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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47 <option value="epGLY.prepin">epGLY.prepin</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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48 <option value="nma.in">nma.in</option>
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49 <option value="uni_aminont03.in">uni_aminont03.in</option>
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50 <option value="nucleic10.in">nucleic10.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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51 <option value="epMET.prepin">epMET.prepin</option>
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52 <option value="dna_nuc94-bsc0_chiOl4-ezOL1.in">dna_nuc94-bsc0_chiOl4-ezOL1.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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53 <option value="aminont12.in">aminont12.in</option>
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54 <option value="protonated_nucleic/RGE_noP.pdb">protonated_nucleic/RGE_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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55 <option value="protonated_nucleic/DA+_noP.pdb">protonated_nucleic/DA+_noP.pdb</option>
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56 <option value="protonated_nucleic/DC+.pdb">protonated_nucleic/DC+.pdb</option>
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57 <option value="protonated_nucleic/RC+_noP.pdb">protonated_nucleic/RC+_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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58 <option value="protonated_nucleic/DC+_noP.pdb">protonated_nucleic/DC+_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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59 <option value="protonated_nucleic/RC+.pdb">protonated_nucleic/RC+.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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60 <option value="protonated_nucleic/RGE.pdb">protonated_nucleic/RGE.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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61 <option value="protonated_nucleic/DTE_noP.pdb">protonated_nucleic/DTE_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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62 <option value="protonated_nucleic/DGE_noP.pdb">protonated_nucleic/DGE_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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63 <option value="protonated_nucleic/RG-.pdb">protonated_nucleic/RG-.pdb</option>
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64 <option value="protonated_nucleic/RU-_noP.pdb">protonated_nucleic/RU-_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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65 <option value="protonated_nucleic/DT-_noP.pdb">protonated_nucleic/DT-_noP.pdb</option>
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66 <option value="protonated_nucleic/RA+_noP.pdb">protonated_nucleic/RA+_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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67 <option value="protonated_nucleic/DA+.pdb">protonated_nucleic/DA+.pdb</option>
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68 <option value="protonated_nucleic/RUE_noP.pdb">protonated_nucleic/RUE_noP.pdb</option>
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69 <option value="protonated_nucleic/DTE.pdb">protonated_nucleic/DTE.pdb</option>
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70 <option value="protonated_nucleic/DT-.pdb">protonated_nucleic/DT-.pdb</option>
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71 <option value="protonated_nucleic/DG-.pdb">protonated_nucleic/DG-.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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72 <option value="protonated_nucleic/RG-_noP.pdb">protonated_nucleic/RG-_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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73 <option value="protonated_nucleic/DG-_noP.pdb">protonated_nucleic/DG-_noP.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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74 <option value="protonated_nucleic/DGE.pdb">protonated_nucleic/DGE.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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75 <option value="protonated_nucleic/RU-.pdb">protonated_nucleic/RU-.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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76 <option value="protonated_nucleic/RA+.pdb">protonated_nucleic/RA+.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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77 <option value="protonated_nucleic/RUE.pdb">protonated_nucleic/RUE.pdb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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78 <option value="oldff/all_amino02.r1.in">oldff/all_amino02.r1.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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79 <option value="oldff/all.in">oldff/all.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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80 <option value="oldff/all_amino02.in">oldff/all_amino02.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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81 <option value="oldff/opls_unict.in">oldff/opls_unict.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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82 <option value="oldff/unint.in">oldff/unint.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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83 <option value="oldff/all_aminoct94.in">oldff/all_aminoct94.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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84 <option value="oldff/protein.amberua.in">oldff/protein.amberua.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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85 <option value="oldff/protein.amberua.N.in">oldff/protein.amberua.N.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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86 <option value="oldff/all_amino02EP.in">oldff/all_amino02EP.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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87 <option value="oldff/all_aminont02EP.in">oldff/all_aminont02EP.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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88 <option value="oldff/GLYCAM_06j.prep">oldff/GLYCAM_06j.prep</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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89 <option value="oldff/opls_uni.in">oldff/opls_uni.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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90 <option value="oldff/protein.amberua.C.in">oldff/protein.amberua.C.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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91 <option value="oldff/all_nuc02.in">oldff/all_nuc02.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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92 <option value="oldff/all_nuc94.in">oldff/all_nuc94.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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93 <option value="oldff/all_amino94.in">oldff/all_amino94.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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94 <option value="oldff/GLYCAM_06h.prep">oldff/GLYCAM_06h.prep</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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95 <option value="oldff/opls_nacl.in">oldff/opls_nacl.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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96 <option value="oldff/all_aminont94.in">oldff/all_aminont94.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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97 <option value="oldff/allnt.in">oldff/allnt.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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98 <option value="oldff/all_aminoct02EP.in">oldff/all_aminoct02EP.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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99 <option value="oldff/all_aminoct02.in">oldff/all_aminoct02.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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100 <option value="oldff/unict.in">oldff/unict.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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101 <option value="oldff/allct.in">oldff/allct.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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102 <option value="oldff/all_nuc02EP.in">oldff/all_nuc02EP.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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103 <option value="oldff/opls_unint.in">oldff/opls_unint.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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104 <option value="oldff/all_aminont02.in">oldff/all_aminont02.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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105 <option value="oldff/na.amberua.in">oldff/na.amberua.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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106 <option value="oldff/uni.in">oldff/uni.in</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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107 <option value="nucleic12.redq.lib">nucleic12.redq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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108 <option value="all_aminontfb15.lib">all_aminontfb15.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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109 <option value="ff03ua.cmd">ff03ua.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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110 <option value="ff94.log">ff94.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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111 <option value="amino19ipq_0.9_vac.lib">amino19ipq_0.9_vac.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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112 <option value="fb4box.off">fb4box.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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113 <option value="aminont10.lib">aminont10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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114 <option value="all_aminont03.lib">all_aminont03.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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115 <option value="tip4pbox.off">tip4pbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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116 <option value="atomic_ions.cmd">atomic_ions.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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117 <option value="8Mureabox.off">8Mureabox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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118 <option value="parmBSC1.lib">parmBSC1.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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119 <option value="GLYCAM_amino_06j_12SB.lib">GLYCAM_amino_06j_12SB.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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120 <option value="all_aminofb15.lib">all_aminofb15.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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121 <option value="amino14ipq.lib">amino14ipq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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122 <option value="ff03.log">ff03.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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123 <option value="aminoct19ipq_0.9.lib">aminoct19ipq_0.9.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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124 <option value="aminont19ipq_0.9_pol.lib">aminont19ipq_0.9_pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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125 <option value="all_aminont94.lib">all_aminont94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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126 <option value="DNA_CI.lib">DNA_CI.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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127 <option value="all_nucleic94.lib">all_nucleic94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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128 <option value="GLYCAM_aminont_06j_12SB.lib">GLYCAM_aminont_06j_12SB.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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129 <option value="atomic_ions.log">atomic_ions.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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130 <option value="amino19ipq_0.9_pol.lib">amino19ipq_0.9_pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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131 <option value="amino19ipq_0.9.lib">amino19ipq_0.9.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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132 <option value="phos_amino94.lib">phos_amino94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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133 <option value="tip4pewbox.off">tip4pewbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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134 <option value="tip4pd.off">tip4pd.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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135 <option value="mod_amino.lib">mod_amino.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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136 <option value="conste.lib">conste.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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137 <option value="nucleic10.lib">nucleic10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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138 <option value="chcl3box.off">chcl3box.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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139 <option value="aminont12.redq.lib">aminont12.redq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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140 <option value="all_aminoct94.lib">all_aminoct94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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141 <option value="amino15ipq-vac_10.0.lib">amino15ipq-vac_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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142 <option value="residues.RNA.parmCHI_YIL.bsc.lib">residues.RNA.parmCHI_YIL.bsc.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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143 <option value="tip3pbox.off">tip3pbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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144 <option value="solvents.lib">solvents.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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145 <option value="aminoct12.redq.lib">aminoct12.redq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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146 <option value="tip3pfbox.off">tip3pfbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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147 <option value="DNA.OL15.lib">DNA.OL15.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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148 <option value="ff10.cmd">ff10.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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149 <option value="aminoct12.lib">aminoct12.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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150 <option value="aminoct19ipq_0.9_pol.lib">aminoct19ipq_0.9_pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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151 <option value="tip5pbox.off">tip5pbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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152 <option value="all_amino03.lib">all_amino03.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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153 <option value="atomic_ions.lib">atomic_ions.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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154 <option value="8Murea.readme">8Murea.readme</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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155 <option value="ff03ua.log">ff03ua.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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156 <option value="all_amino94.lib">all_amino94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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157 <option value="uni_aminont03.lib">uni_aminont03.lib</option>
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158 <option value="nucleic12.LJbb-RNA.lib">nucleic12.LJbb-RNA.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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159 <option value="nmabox.off">nmabox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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160 <option value="RNA.YIL.lib">RNA.YIL.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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161 <option value="xFPchromophores.lib">xFPchromophores.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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162 <option value="ff94.cmd">ff94.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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163 <option value="nab.lib">nab.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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164 <option value="terminalphos.LJbb-RNA.lib">terminalphos.LJbb-RNA.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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165 <option value="opcbox.off">opcbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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166 <option value="ff03.cmd">ff03.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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167 <option value="music.lib">music.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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168 <option value="all_prot_nucleic10.lib">all_prot_nucleic10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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169 <option value="aminoct19ipq_0.9_vac.lib">aminoct19ipq_0.9_vac.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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170 <option value="all_aminoAM1.lib">all_aminoAM1.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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171 <option value="all_amino94ildn.lib">all_amino94ildn.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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172 <option value="ions94.lib">ions94.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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173 <option value="all_aminoct03.lib">all_aminoct03.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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174 <option value="RNA.lib">RNA.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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175 <option value="spcebox.off">spcebox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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176 <option value="aminont19ipq_0.9_vac.lib">aminont19ipq_0.9_vac.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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177 <option value="nucleic12.lib">nucleic12.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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178 <option value="lipid17.lib">lipid17.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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179 <option value="terminal_monophosphate.lib">terminal_monophosphate.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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180 <option value="all_prot_nucleic10.log">all_prot_nucleic10.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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181 <option value="ions94.cmd">ions94.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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182 <option value="aminont15ipq_10.0.lib">aminont15ipq_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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183 <option value="aminocn15ipq_10.0.lib">aminocn15ipq_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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184 <option value="mk_nablib.cmd">mk_nablib.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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185 <option value="all_modrna08.lib">all_modrna08.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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186 <option value="aminont12.lib">aminont12.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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187 <option value="pol3box.off">pol3box.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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188 <option value="ff15ipq-m.lib">ff15ipq-m.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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189 <option value="phmd.lib">phmd.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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190 <option value="RNA_CI.lib">RNA_CI.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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191 <option value="solvents.log">solvents.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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192 <option value="GLYCAM_aminoct_06j_12SB.lib">GLYCAM_aminoct_06j_12SB.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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193 <option value="amberdyes.lib">amberdyes.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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194 <option value="uni_aminoct03.lib">uni_aminoct03.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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195 <option value="phosaa14SB.lib">phosaa14SB.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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196 <option value="all_aminoPM3.lib">all_aminoPM3.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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197 <option value="meohbox.off">meohbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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198 <option value="amino19.lib">amino19.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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199 <option value="fb3box.off">fb3box.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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200 <option value="ff12SB.log">ff12SB.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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201 <option value="Makefile">Makefile</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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202 <option value="aminont14ipq.lib">aminont14ipq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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203 <option value="aminoct10.lib">aminoct10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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204 <option value="RNA_Shaw.lib">RNA_Shaw.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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205 <option value="mk_nablib.log">mk_nablib.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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206 <option value="ff10.log">ff10.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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207 <option value="constph.lib">constph.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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208 <option value="all_nucleic94.nmr.lib">all_nucleic94.nmr.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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209 <option value="mod_amino19.lib">mod_amino19.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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210 <option value="ions94.log">ions94.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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211 <option value="aminoct15ipq_10.0.lib">aminoct15ipq_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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212 <option value="ff12SB.cmd">ff12SB.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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213 <option value="nucleic12.ROC-RNA.lib">nucleic12.ROC-RNA.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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214 <option value="lipid14.lib">lipid14.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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215 <option value="amino10.lib">amino10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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216 <option value="amino15ipq_10.0.lib">amino15ipq_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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217 <option value="all_aminont94ildn.lib">all_aminont94ildn.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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218 <option value="all_aminoctfb15.lib">all_aminoctfb15.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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219 <option value="parmBSC0.lib">parmBSC0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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220 <option value="solvents.cmd">solvents.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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221 <option value="spcfwbox.off">spcfwbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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222 <option value="cph_nucleic_caps.lib">cph_nucleic_caps.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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223 <option value="opc3box.off">opc3box.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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224 <option value="amino12.redq.lib">amino12.redq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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225 <option value="aminont15ipq-vac_10.0.lib">aminont15ipq-vac_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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226 <option value="all_prot_nucleic10.cmd">all_prot_nucleic10.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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227 <option value="phosaa19SB.lib">phosaa19SB.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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228 <option value="qspcfwbox.off">qspcfwbox.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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229 <option value="uni_amino03.lib">uni_amino03.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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230 <option value="all_amino94.nmr.lib">all_amino94.nmr.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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231 <option value="aminoct14ipq.lib">aminoct14ipq.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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232 <option value="aminont19ipq_0.9.lib">aminont19ipq_0.9.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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233 <option value="aminoct15ipq-vac_10.0.lib">aminoct15ipq-vac_10.0.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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234 <option value="all_aminoct94ildn.lib">all_aminoct94ildn.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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235 <option value="amino12.lib">amino12.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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236 <option value="oldff/ff02.log">oldff/ff02.log</option>
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237 <option value="oldff/phosphoaa10.lib">oldff/phosphoaa10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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238 <option value="oldff/all_nucleic91.lib">oldff/all_nucleic91.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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239 <option value="oldff/all_aminoct02.lib">oldff/all_aminoct02.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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240 <option value="oldff/ff02.cmd">oldff/ff02.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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241 <option value="oldff/all_nucleic02EP.lib">oldff/all_nucleic02EP.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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242 <option value="oldff/ions91.lib">oldff/ions91.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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243 <option value="oldff/dna.amberua.lib">oldff/dna.amberua.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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244 <option value="oldff/all_aminoct91.lib">oldff/all_aminoct91.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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245 <option value="oldff/all_aminoct02EP.lib">oldff/all_aminoct02EP.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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246 <option value="oldff/all_aminont91.lib">oldff/all_aminont91.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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247 <option value="oldff/all_nucleic02.lib">oldff/all_nucleic02.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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248 <option value="oldff/protein.amberua.lib">oldff/protein.amberua.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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249 <option value="oldff/ions91.cmd">oldff/ions91.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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250 <option value="oldff/GLYCAM_aminoct_06j_10.lib">oldff/GLYCAM_aminoct_06j_10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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251 <option value="oldff/rna.amberua.lib">oldff/rna.amberua.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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252 <option value="oldff/all_amino02.r1.lib">oldff/all_amino02.r1.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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253 <option value="oldff/ff02EP.log">oldff/ff02EP.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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254 <option value="oldff/pro-dna91.nmr.off">oldff/pro-dna91.nmr.off</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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255 <option value="oldff/phosphoaa10.readme">oldff/phosphoaa10.readme</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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256 <option value="oldff/ff91.log">oldff/ff91.log</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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257 <option value="oldff/all_aminont2011pol.lib">oldff/all_aminont2011pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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258 <option value="oldff/ff02EP.cmd">oldff/ff02EP.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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259 <option value="oldff/all_aminont02.lib">oldff/all_aminont02.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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260 <option value="oldff/all_amino2011pol.lib">oldff/all_amino2011pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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261 <option value="oldff/ff91.cmd">oldff/ff91.cmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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262 <option value="oldff/all_amino91.lib">oldff/all_amino91.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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263 <option value="oldff/GLYCAM_aminont_06j_10.lib">oldff/GLYCAM_aminont_06j_10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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264 <option value="oldff/lipid11.lib">oldff/lipid11.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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265 <option value="oldff/all_amino02.lib">oldff/all_amino02.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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266 <option value="oldff/all_aminoct2011pol.lib">oldff/all_aminoct2011pol.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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267 <option value="oldff/all_aminont02EP.lib">oldff/all_aminont02EP.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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268 <option value="oldff/GLYCAM_amino_06j_10.lib">oldff/GLYCAM_amino_06j_10.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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269 <option value="oldff/all_amino02EP.lib">oldff/all_amino02EP.lib</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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270 <option value="validate_torsions.py">validate_torsions.py</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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271 <option value="frcmod.spcfw">frcmod.spcfw</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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272 <option value="frcmod.ff99SP">frcmod.ff99SP</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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273 <option value="frcmod.tip4pfb">frcmod.tip4pfb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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274 <option value="frcmod.ROC-RNA">frcmod.ROC-RNA</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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275 <option value="frcmod.constph">frcmod.constph</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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276 <option value="frcmod.ionsjc_spce">frcmod.ionsjc_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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277 <option value="frcmod.ions234lm_hfe_tip4pew">frcmod.ions234lm_hfe_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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278 <option value="frcmod.shaw">frcmod.shaw</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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279 <option value="frcmod.nma">frcmod.nma</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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280 <option value="frcmod.ions1lm_iod">frcmod.ions1lm_iod</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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281 <option value="parm91X.ua.dat">parm91X.ua.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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282 <option value="frcmod.ionsjc_tip3p">frcmod.ionsjc_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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283 <option value="frcmod.ions234lm_iod_tip3p">frcmod.ions234lm_iod_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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284 <option value="frcmod.ff12SB">frcmod.ff12SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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285 <option value="frcmod.conste">frcmod.conste</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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286 <option value="lj_1264_pol.dat">lj_1264_pol.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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287 <option value="frcmod.ions234lm_126_tip4pew">frcmod.ions234lm_126_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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288 <option value="frcmod.fb15">frcmod.fb15</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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289 <option value="frcmod.ionslm_126_fb3">frcmod.ionslm_126_fb3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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290 <option value="frcmod.phosaa19SB">frcmod.phosaa19SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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291 <option value="frcmod.ff02pol.r1">frcmod.ff02pol.r1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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292 <option value="frcmod.ions1lm_1264_tip4pew">frcmod.ions1lm_1264_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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293 <option value="frcmod.ff99SB">frcmod.ff99SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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294 <option value="frcmod.tip3pfb">frcmod.tip3pfb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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295 <option value="frcmod.tip3p">frcmod.tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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296 <option value="frcmod.meoh">frcmod.meoh</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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297 <option value="GLYCAM_06EPb.dat">GLYCAM_06EPb.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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298 <option value="nucgen.dat">nucgen.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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299 <option value="frcmod.tip3pf">frcmod.tip3pf</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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300 <option value="frcmod.opc">frcmod.opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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301 <option value="frcmod.ff19SB_XXX">frcmod.ff19SB_XXX</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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302 <option value="frcmod.tip4pew">frcmod.tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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303 <option value="frcmod.ff99SB14">frcmod.ff99SB14</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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304 <option value="frcmod.pol3">frcmod.pol3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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305 <option value="frcmod.ff19SB">frcmod.ff19SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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306 <option value="frcmod.ions234lm_hfe_spce">frcmod.ions234lm_hfe_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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307 <option value="frcmod.ionslm_iod_fb3">frcmod.ionslm_iod_fb3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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308 <option value="toyrna.dat">toyrna.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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309 <option value="frcmod.parmbsc0">frcmod.parmbsc0</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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310 <option value="frcmod.ff14SB">frcmod.ff14SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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311 <option value="frcmod.tip4pd">frcmod.tip4pd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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312 <option value="frcmod.ff03ua">frcmod.ff03ua</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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313 <option value="frcmod.ionslm_hfe_opc3">frcmod.ionslm_hfe_opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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314 <option value="opls_parm.dat">opls_parm.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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315 <option value="frcmod.ionslm_hfe_fb3">frcmod.ionslm_hfe_fb3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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316 <option value="frcmod.ff99SBnmr">frcmod.ff99SBnmr</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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317 <option value="frcmod.ions1lm_1264_tip3p">frcmod.ions1lm_1264_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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318 <option value="frcmod.opc3">frcmod.opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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319 <option value="frcmod.urea">frcmod.urea</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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320 <option value="frcmod.phosaa10">frcmod.phosaa10</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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321 <option value="parmAM1.dat">parmAM1.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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322 <option value="frcmod.ROC-RNA_const">frcmod.ROC-RNA_const</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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323 <option value="frcmod.ionslm_hfe_opc">frcmod.ionslm_hfe_opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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324 <option value="frcmod.parmbsc1">frcmod.parmbsc1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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325 <option value="parm91.dat">parm91.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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326 <option value="frcmod.tip5p">frcmod.tip5p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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327 <option value="frcmod.ionslm_126_opc">frcmod.ionslm_126_opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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328 <option value="parm10.dat">parm10.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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329 <option value="parm19ipq.dat">parm19ipq.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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330 <option value="amberdyes.dat">amberdyes.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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331 <option value="lipid17.dat">lipid17.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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332 <option value="frcmod.ionslm_iod_opc3">frcmod.ionslm_iod_opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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333 <option value="frcmod.ions234lm_1264_tip4pew">frcmod.ions234lm_1264_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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334 <option value="frcmod.chcl3">frcmod.chcl3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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335 <option value="frcmod.parmCHI_YIL">frcmod.parmCHI_YIL</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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336 <option value="frcmod.ionslm_1264_fb3">frcmod.ionslm_1264_fb3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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337 <option value="frcmod.ions1lm_126_spce">frcmod.ions1lm_126_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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338 <option value="GLYCAM_06j.dat">GLYCAM_06j.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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339 <option value="frcmod.ff15ipq-m">frcmod.ff15ipq-m</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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340 <option value="parm99EP.dat">parm99EP.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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341 <option value="parm94.dat">parm94.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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342 <option value="parm98.dat">parm98.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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343 <option value="frcmod.dc4">frcmod.dc4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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344 <option value="frcmod.spce">frcmod.spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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345 <option value="frcmod.phosaa14SB">frcmod.phosaa14SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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346 <option value="music.dat">music.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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347 <option value="parm15ipq_10.3.dat">parm15ipq_10.3.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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348 <option value="frcmod.ions234lm_126_spce">frcmod.ions234lm_126_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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349 <option value="frcmod.ions_charmm22">frcmod.ions_charmm22</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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350 <option value="frcmod.spceb">frcmod.spceb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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351 <option value="frcmod.ionslm_iod_fb4">frcmod.ionslm_iod_fb4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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352 <option value="frcmod.ionslm_126_fb4">frcmod.ionslm_126_fb4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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353 <option value="frcmod.chiOL4">frcmod.chiOL4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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354 <option value="gaff.dat">gaff.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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355 <option value="lipid11.dat">lipid11.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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356 <option value="all_modrna08.frcmod">all_modrna08.frcmod</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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357 <option value="frcmod.ions1lm_1264_spce">frcmod.ions1lm_1264_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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358 <option value="frcmod.ions234lm_1264_tip3p">frcmod.ions234lm_1264_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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359 <option value="frcmod.ff99SBildn">frcmod.ff99SBildn</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
360 <option value="frcmod.ions1lm_126_tip3p">frcmod.ions1lm_126_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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361 <option value="frcmod.ff14SBmodAA">frcmod.ff14SBmodAA</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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362 <option value="parm14ipq.dat">parm14ipq.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
363 <option value="gaff2.dat">gaff2.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
364 <option value="frcmod.ions234lm_1264_spce">frcmod.ions234lm_1264_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
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365 <option value="frcmod.ionslm_1264_fb4">frcmod.ionslm_1264_fb4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
366 <option value="frcmod.ions234lm_iod_tip4pew">frcmod.ions234lm_iod_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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367 <option value="frcmod.ionsff99_tip3p">frcmod.ionsff99_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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368 <option value="frcmod.vdWall">frcmod.vdWall</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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369 <option value="frcmod.ions234lm_126_tip3p">frcmod.ions234lm_126_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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370 <option value="frcmod.parmbsc0_ezOL1">frcmod.parmbsc0_ezOL1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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371 <option value="frcmod.ionslm_126_opc3">frcmod.ionslm_126_opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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372 <option value="parm99.dat">parm99.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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373 <option value="frcmod.ff03">frcmod.ff03</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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374 <option value="parmPM3.dat">parmPM3.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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375 <option value="parm96.dat">parm96.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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376 <option value="lipid14.dat">lipid14.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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377 <option value="frcmod.ionslm_1264_opc">frcmod.ionslm_1264_opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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378 <option value="parm91X.dat">parm91X.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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379 <option value="frcmod.DNA.OL15">frcmod.DNA.OL15</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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380 <option value="frcmod.ions1lm_126_tip4pew">frcmod.ions1lm_126_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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381 <option value="parm19.dat">parm19.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
382 <option value="frcmod.ionsjc_tip4pew">frcmod.ionsjc_tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
383 <option value="frcmod.ionslm_hfe_fb4">frcmod.ionslm_hfe_fb4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
384 <option value="frcmod.ff99bsc0CG">frcmod.ff99bsc0CG</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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385 <option value="frcmod.tip4p">frcmod.tip4p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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diff changeset
386 <option value="GLYCAM_06h.dat">GLYCAM_06h.dat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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387 <option value="frcmod.ions234lm_iod_spce">frcmod.ions234lm_iod_spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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388 <option value="frcmod.ff19SBmodAA">frcmod.ff19SBmodAA</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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389 <option value="frcmod.protonated_nucleic">frcmod.protonated_nucleic</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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390 <option value="frcmod.RNA.LJbb">frcmod.RNA.LJbb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
391 <option value="opls.info">opls.info</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
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392 <option value="frcmod.phmd">frcmod.phmd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
393 <option value="frcmod.ionslm_1264_opc3">frcmod.ionslm_1264_opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
394 <option value="frcmod.ions234lm_hfe_tip3p">frcmod.ions234lm_hfe_tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
395 <option value="frcmod.ionslm_iod_opc">frcmod.ionslm_iod_opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
396 <option value="frcmod.qspcfw">frcmod.qspcfw</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
397 <option value="frcmod.xFPchromophores">frcmod.xFPchromophores</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
398 <option value="__pycache__/validate_torsions.cpython-39.pyc">__pycache__/validate_torsions.cpython-39.pyc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
399 <option value="leaprc.phosaa10">leaprc.phosaa10</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
400 <option value="leaprc.protein.ff15ipq">leaprc.protein.ff15ipq</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
401 <option value="leaprc.phosaa19SB">leaprc.phosaa19SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
402 <option value="leaprc.protein.ff14SB">leaprc.protein.ff14SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
403 <option value="leaprc.water.fb4">leaprc.water.fb4</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
404 <option value="leaprc.protein.ff19SB_modAA">leaprc.protein.ff19SB_modAA</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
405 <option value="leaprc.DNA.bsc1">leaprc.DNA.bsc1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
406 <option value="leaprc.GLYCAM_06EPb">leaprc.GLYCAM_06EPb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
407 <option value="leaprc.amberdyes">leaprc.amberdyes</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
408 <option value="leaprc.protein.ff15ipq-vac">leaprc.protein.ff15ipq-vac</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
409 <option value="leaprc.mimetic.ff15ipq">leaprc.mimetic.ff15ipq</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
410 <option value="leaprc.protein.ff03ua">leaprc.protein.ff03ua</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
411 <option value="leaprc.gaff2">leaprc.gaff2</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
412 <option value="leaprc.gaff">leaprc.gaff</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
413 <option value="leaprc.water.tip3p">leaprc.water.tip3p</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
414 <option value="leaprc.protein.fb15">leaprc.protein.fb15</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
415 <option value="leaprc.RNA.YIL">leaprc.RNA.YIL</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
416 <option value="leaprc.water.tip4pd">leaprc.water.tip4pd</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
417 <option value="leaprc.lipid17">leaprc.lipid17</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
418 <option value="leaprc.water.tip4pew">leaprc.water.tip4pew</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
419 <option value="leaprc.phosaa14SB">leaprc.phosaa14SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
420 <option value="leaprc.lipid14">leaprc.lipid14</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
421 <option value="leaprc.DNA.OL15">leaprc.DNA.OL15</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
422 <option value="leaprc.constph">leaprc.constph</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
423 <option value="leaprc.water.fb3">leaprc.water.fb3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
424 <option value="leaprc.water.spce">leaprc.water.spce</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
425 <option value="leaprc.protein.ff19ipq">leaprc.protein.ff19ipq</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
426 <option value="leaprc.protein.ff14SB_modAA">leaprc.protein.ff14SB_modAA</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
427 <option value="leaprc.water.spceb">leaprc.water.spceb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
428 <option value="leaprc.ffAM1">leaprc.ffAM1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
429 <option value="leaprc.ffPM3">leaprc.ffPM3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
430 <option value="leaprc.music">leaprc.music</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
431 <option value="leaprc.RNA.OL3">leaprc.RNA.OL3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
432 <option value="leaprc.conste">leaprc.conste</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
433 <option value="leaprc.RNA.Shaw">leaprc.RNA.Shaw</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
434 <option value="leaprc.RNA.LJbb">leaprc.RNA.LJbb</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
435 <option value="leaprc.modrna08">leaprc.modrna08</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
436 <option value="leaprc.GLYCAM_06j-1">leaprc.GLYCAM_06j-1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
437 <option value="leaprc.protein.ff14SBonlysc">leaprc.protein.ff14SBonlysc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
438 <option value="leaprc.water.opc">leaprc.water.opc</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
439 <option value="leaprc.xFPchromophores">leaprc.xFPchromophores</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
440 <option value="leaprc.water.opc3">leaprc.water.opc3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
441 <option value="leaprc.protein.ff19SB">leaprc.protein.ff19SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
442 <option value="leaprc.protein.ff03.r1">leaprc.protein.ff03.r1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
443 <option value="leaprc.RNA.ROC">leaprc.RNA.ROC</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
444 <option value="oldff/leaprc.ff94.nmr">oldff/leaprc.ff94.nmr</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
445 <option value="oldff/leaprc.ff84">oldff/leaprc.ff84</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
446 <option value="oldff/leaprc.ff99SBildn">oldff/leaprc.ff99SBildn</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
447 <option value="oldff/leaprc.ff99SB">oldff/leaprc.ff99SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
448 <option value="oldff/leaprc.ff98">oldff/leaprc.ff98</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
449 <option value="oldff/leaprc.ff14SB.redq">oldff/leaprc.ff14SB.redq</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
450 <option value="oldff/leaprc.rna.ff84">oldff/leaprc.rna.ff84</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
451 <option value="oldff/leaprc.toyrna">oldff/leaprc.toyrna</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
452 <option value="oldff/leaprc.rna.ff98">oldff/leaprc.rna.ff98</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
453 <option value="oldff/leaprc.ff10">oldff/leaprc.ff10</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
454 <option value="oldff/leaprc.lipid11">oldff/leaprc.lipid11</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
455 <option value="oldff/leaprc.ff02">oldff/leaprc.ff02</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
456 <option value="oldff/leaprc.ff02polEP.r0">oldff/leaprc.ff02polEP.r0</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
457 <option value="oldff/leaprc.ff99">oldff/leaprc.ff99</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
458 <option value="oldff/leaprc.ff99bsc0">oldff/leaprc.ff99bsc0</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
459 <option value="oldff/leaprc.GLYCAM_06h-1">oldff/leaprc.GLYCAM_06h-1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
460 <option value="oldff/leaprc.rna.ff02EP">oldff/leaprc.rna.ff02EP</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
461 <option value="oldff/leaprc.rna.ff94">oldff/leaprc.rna.ff94</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
462 <option value="oldff/leaprc.GLYCAM_06j_10">oldff/leaprc.GLYCAM_06j_10</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
463 <option value="oldff/leaprc.rna.ff99">oldff/leaprc.rna.ff99</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
464 <option value="oldff/leaprc.ff86">oldff/leaprc.ff86</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
465 <option value="oldff/leaprc.ff02polEP.r1">oldff/leaprc.ff02polEP.r1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
466 <option value="oldff/leaprc.DNA.bsc0">oldff/leaprc.DNA.bsc0</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
467 <option value="oldff/leaprc.ff94">oldff/leaprc.ff94</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
468 <option value="oldff/leaprc.parmbsc0_chiOL4_ezOL1">oldff/leaprc.parmbsc0_chiOL4_ezOL1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
chemteam
parents: 11
diff changeset
469 <option value="oldff/leaprc.ff14SB">oldff/leaprc.ff14SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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470 <option value="oldff/leaprc.GLYCAM_06EP">oldff/leaprc.GLYCAM_06EP</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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471 <option value="oldff/leaprc.GLYCAM_04">oldff/leaprc.GLYCAM_04</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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472 <option value="oldff/leaprc.ff02pol.r0">oldff/leaprc.ff02pol.r0</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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473 <option value="oldff/leaprc.GLYCAM_06h-12SB">oldff/leaprc.GLYCAM_06h-12SB</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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474 <option value="oldff/leaprc.rna.ff02">oldff/leaprc.rna.ff02</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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475 <option value="oldff/leaprc.ff14ipq">oldff/leaprc.ff14ipq</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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476 <option value="oldff/leaprc.GLYCAM_06h">oldff/leaprc.GLYCAM_06h</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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477 <option value="oldff/leaprc.ff96">oldff/leaprc.ff96</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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478 <option value="oldff/leaprc.GLYCAM_06">oldff/leaprc.GLYCAM_06</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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479 <option value="oldff/leaprc.ff99SBnmr">oldff/leaprc.ff99SBnmr</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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480 <option value="oldff/leaprc.ff02pol.r1">oldff/leaprc.ff02pol.r1</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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481 <option value="oldff/leaprc.ff03">oldff/leaprc.ff03</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
482 </param>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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483 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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484 <xml name="addingions">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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485 <param name="arg_variable" label="Variable name of UNIT:" type="text" value="" help="The variable name that your system's components are assigned to."/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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486 <param name="arg_ion1" label="ion1 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Cl- for chloride."/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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487 <param name="arg__ion1" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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488 <param name="arg_ion2" label="ion2 type" type="text" value="" help="Atom type for ion, as written in your chosen forcefield file. For example, choose Na+ for sodium."/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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489 <param name="arg__ion2" label="# of ion1 atoms to add" type="text" value="" help="Type 0 if you want to add enough ions to neutralize (if using the conventional 'addIons' command)."/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
490 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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491 <xml name="unitvariable">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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492 <param name="arg_unit" label="Variable name of UNIT:" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system, that is loaded into LEaP. "/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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493 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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494 <xml name="container">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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495 <param name="arg_container" label="container value" type="text" value="" help="UNIT/RESIDUE/ATOM to apply this to"/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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496 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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497 <xml name="create">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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498 <param name="createVar_assign" label="Assign to variable named" type="text" value=""/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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499 <param name="arg_name" label="name" type="text" value="" help="STRING"/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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500 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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501 <xml name="object">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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502 <param name="arg_obj" label="obj value" type="text" value="" help="The object can be an entire UNIT, or use periods to choose specific RESIDUES (UNIT.RESIDUE#) and/or ATOMS (UNIT.RESIDUE#.ATOMname) within it." />
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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503 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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504 <xml name="newfile">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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505 <param name="newfile" label="new file to save data into" type="text" />
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
506 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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507 <xml name="loadfile" token_data_format="txt">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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508 <param name="arg_filename" label="File" type="data" format="@DATA_FORMAT@" />
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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509 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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510 <xml name="defaultsettings">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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511 <param name="settingsvariable" label="Parameter to adjust" type="select" value="" help="">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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512 <option value="PdbWriteCharges">PdbWriteCharges</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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513 <option value="OldPrmtopFormat">OldPrmtopFormat</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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514 <option value="Gibbs">Gibbs</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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515 <option value="UseResIds">UseResIds</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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516 <option value="Charmm">Charmm</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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517 <option value="DeleteExtraPointAngles">DeleteExtraPointAngles</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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518 <option value="FlexibleWater">FlexibleWater</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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519 <option value="PBRadii">PBRadii</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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520 <option value="Dielectric">Dielectric</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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521 <option value="dipole_damp_factor">dipole_damp_factor</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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522 <option value="sceescalefactor">sceescalefactor</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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523 <option value="scnbscalefactor">scnbscalefactor</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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524 <option value="CMAP">CMAP</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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525 <option value="PHIPSIMAP">PHIPSIMAP</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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526 <option value="ipol">ipol</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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527 <option value="nocenter">nocenter</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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528 <option value="reorder_residues">reorder_residues</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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529 </param>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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530 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
531 <xml name="settingoptions">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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532 <param name="usersetting" label="setting" type="select" help="If unsure of what to choose, please refer to the 'help' message for this command by scrolling down this page, to see which settings apply to each command.">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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533 <option value="on">ON</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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534 <option value="off">OFF</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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535 <option value="bondi">bondi</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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536 <option value="mbondi">mbondi</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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537 <option value="mbondi2">mbondi2</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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538 <option value="mbondi3">mbondi3</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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539 <option value="parse">parse</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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540 <option value="pbamber">pbamber</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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541 <option value="amber6">amber6</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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542 <option value="distance">distance</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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543 <option value="constant">constant</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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544 <option value="real">real</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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545 <option value="integer">integer</option>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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diff changeset
546 </param>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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547 </xml>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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548 <xml name="solvateparams">
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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549 <param name="arg_solute" label="solute UNIT" type="text" value="" help="This is the variable name for the target UNIT, which can be a protein, ligand, or any other unique molecular component of the system that is loaded into LEaP and you are now trying to solvate. "/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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550 <param name="arg_solvent" label="solvent UNIT" type="text" value="" help="The UNIT name for the water model you would like to use. Options include TIP3PBOX, TIP4PBOX, TIP4PEWBOX, and TIP5PBOX. "/>
095ad4d096d1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
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551 <param name="arg_buffer" label="buffer value" type="text" value="" help="object"/>
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552 <param name="arg_closeness" label="closeness value" type="text" value="" help="This is used to control the extent to which solvent atoms overlap solute atoms. The default value is 1.0, which allows no overlap. "/>
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553 </xml>
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554 <xml name="amberfiles_conditional">
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555 <conditional name="file_source">
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556 <param name="file_source_selector" type="select" label="Select file source">
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557 <option value="history">From history</option>
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558 <option value="builtin">From Built-in AmberTools data</option>
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559 </param>
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560 <when value="history">
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561 <expand macro="loadfile" />
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562 </when>
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563 <when value="builtin">
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564 <expand macro="builtin_amberfiles" />
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565 </when>
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566 </conditional>
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567 </xml>
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568 <xml name="citations">
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569 <citations>
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570 <citation type="doi">10.1002/jcc.20290</citation>
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571 <citation type="bibtex">
0
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572 @misc{ambertools, author = {D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A.
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573 Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo,
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574 J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman }, year = {2018}, title = {AMBER 2018}, publisher = {University of California, San Francisco}, url =
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575 {http://ambermd.org/CiteAmber.php}, }</citation>
13
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576 <yield/>
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577 </citations>
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578 </xml>
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579 <xml name="mmpbsa_citation">
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580 <citation type="doi">10.1021/ct300418h</citation>
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581 </xml>
0
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582 </macros>