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annotate alchemical_run/test-data/morph.top @ 1:c1fa72716efc draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit eefe89bfcd6c3e98f4e774e508ad0659dcc2f65c"
author chemteam
date Sun, 01 Dec 2019 09:47:52 -0500
parents 5f136e371f44
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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diff changeset
1 ; Gromacs Topology File written by Sire
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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2 ; File written 05/01/19 13:21:14
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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3 [ defaults ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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4 ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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5 1 2 yes 0.5 0.833333
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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6
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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7 [ atomtypes ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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8 ; name at.num mass charge ptype sigma epsilon
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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9 Cl- 17 35.453000 0.000000 A 0.447766 0.148913
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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10 HW 1 1.007940 0.000000 A 0.000000 0.000000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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11 Na+ 11 22.989770 0.000000 A 0.243928 0.365846
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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12 OW 8 15.999400 0.000000 A 0.315075 0.635968
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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13 c3 6 12.010700 0.000000 A 0.339771 0.451035
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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14 ca 6 12.010700 0.000000 A 0.331521 0.413379
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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15 ha 1 1.007940 0.000000 A 0.262548 0.067362
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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16 hc 1 1.007940 0.000000 A 0.260018 0.087027
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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17 hc_du 0 0.000000 0.000000 A 0.000000 0.000000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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18
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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19 [ moleculetype ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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20 ; name nrexcl
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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21 CL 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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22
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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23 [ atoms ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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24 ; nr type resnr residue atom cgnr charge mass
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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25 1 Cl- 1 CL CL 1 -1.000000 35.450000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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26
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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27
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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28 [ moleculetype ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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29 ; name nrexcl
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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30 Merged_Molecule 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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31
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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32 [ atoms ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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33 ; nr type0 resnr residue atom cgnr charge0 mass0 type1 charge1 mass1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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34 1 ca 1 LIG C 1 -0.130000 12.010000 ca -0.075744 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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35 2 ca 1 LIG C1 2 -0.130000 12.010000 ca -0.129444 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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36 3 ca 1 LIG C2 3 -0.130000 12.010000 ca -0.131444 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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37 4 ca 1 LIG C3 4 -0.130000 12.010000 ca -0.131444 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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38 5 ca 1 LIG C4 5 -0.130000 12.010000 ca -0.129444 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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39 6 ca 1 LIG C5 6 -0.130000 12.010000 ca -0.075744 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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40 7 ha 1 LIG H 7 0.130000 1.008000 c3 -0.053744 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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41 8 ha 1 LIG H1 8 0.130000 1.008000 ha 0.129056 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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42 9 ha 1 LIG H2 9 0.130000 1.008000 ha 0.130056 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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43 10 ha 1 LIG H3 10 0.130000 1.008000 ha 0.130056 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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44 11 ha 1 LIG H4 11 0.130000 1.008000 ha 0.129056 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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45 12 ha 1 LIG H5 12 0.130000 1.008000 c3 -0.053744 12.010000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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46 13 hc_du 1 LIG H 13 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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47 14 hc_du 1 LIG H1 14 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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48 15 hc_du 1 LIG H2 15 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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49 16 hc_du 1 LIG H7 16 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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50 17 hc_du 1 LIG H8 17 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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51 18 hc_du 1 LIG H9 18 0.000000 1.008000 hc 0.043756 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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52
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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53 [ bonds ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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54 ; ai aj funct parameters
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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55 1 2 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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56 1 6 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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57 1 7 1 0.1086 331122 0.1516 209451
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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58 2 3 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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59 2 8 1 0.1086 331122 0.1086 331122
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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60 3 4 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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61 3 9 1 0.1086 331122 0.1086 331122
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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62 4 5 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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63 4 10 1 0.1086 331122 0.1086 331122
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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64 5 6 1 0.1398 316812 0.1398 316812
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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65 5 11 1 0.1086 331122 0.1086 331122
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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66 6 12 1 0.1086 331122 0.1516 209451
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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67 7 13 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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68 7 14 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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69 7 15 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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70 12 16 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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71 12 17 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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72 12 18 1 0.1097 314553 0.1097 314553
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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73
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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74 [ pairs ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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75 ; ai aj funct
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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76 1 4 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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77 1 9 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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78 1 11 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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79 1 16 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
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diff changeset
80 1 17 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
81 1 18 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
82 2 5 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
83 2 10 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
84 2 12 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
85 2 13 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
86 2 14 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
87 2 15 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
88 3 6 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
89 3 7 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
90 3 11 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
91 4 8 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
92 4 12 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
93 5 7 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
94 5 9 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
95 5 16 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
96 5 17 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
97 5 18 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
98 6 8 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
99 6 10 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
100 6 13 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
101 6 14 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
102 6 15 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
103 7 8 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
104 7 12 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
105 8 9 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
106 9 10 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
107 10 11 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
108 11 12 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
109
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
110 [ angles ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
111 ; ai aj ak funct parameters
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
112 1 2 3 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
113 1 2 8 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
114 1 6 5 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
115 1 6 12 1 119.88 407.522 120.77 548.941
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
116 1 7 13 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
117 1 7 14 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
118 1 7 15 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
119 2 1 6 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
120 2 1 7 1 119.88 407.522 120.77 548.941
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
121 2 3 4 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
122 2 3 9 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
123 3 2 8 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
124 3 4 5 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
125 3 4 10 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
126 4 3 9 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
127 4 5 6 1 120.02 575.718 120.02 575.718
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
128 4 5 11 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
129 5 4 10 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
130 5 6 12 1 119.88 407.522 120.77 548.941
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
131 6 1 7 1 119.88 407.522 120.77 548.941
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
132 6 5 11 1 119.88 407.522 119.88 407.522
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
133 6 12 16 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
134 6 12 17 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
135 6 12 18 1 110.47 395.806 110.47 395.806
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
136 13 7 14 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
137 13 7 15 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
138 14 7 15 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
139 16 12 17 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
140 16 12 18 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
141 17 12 18 1 107.58 326.352 107.58 326.352
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
142
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
143 [ dihedrals ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
144 ; ai aj ak al funct parameters
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
145 1 2 3 4 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
146 1 2 3 9 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
147 1 3 2 8 4 180 4.6024 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
148 1 5 6 12 4 180 4.6024 2 0 0 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
149 1 6 5 4 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
150 1 6 5 11 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
151 1 6 12 16 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
152 1 6 12 17 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
153 1 6 12 18 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
154 2 1 6 5 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
155 2 1 6 12 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
156 2 1 7 13 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
157 2 1 7 14 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
158 2 1 7 15 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
159 2 3 4 5 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
160 2 3 4 10 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
161 2 4 3 9 4 180 4.6024 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
162 2 6 1 7 4 180 4.6024 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
163 3 2 1 6 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
164 3 2 1 7 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
165 3 4 5 6 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
166 3 4 5 11 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
167 3 5 4 10 4 180 4.6024 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
168 4 3 2 8 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
169 4 5 6 12 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
170 4 6 5 11 4 180 4.6024 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
171 5 4 3 9 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
172 5 6 1 7 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
173 5 6 1 12 4 0 0 2 180 4.6024 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
174 5 6 12 16 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
175 5 6 12 17 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
176 5 6 12 18 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
177 6 1 2 8 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
178 6 1 7 13 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
179 6 1 7 14 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
180 6 1 7 15 1 0 0 0 0 0 0
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
181 6 5 4 10 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
182 7 1 2 8 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
183 7 1 6 12 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
184 8 2 3 9 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
185 9 3 4 10 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
186 10 4 5 11 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
187 11 5 6 12 1 180 15.167 2 180 15.167 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
188
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
189
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
190 [ moleculetype ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
191 ; name nrexcl
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
192 NA 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
193
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
194 [ atoms ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
195 ; nr type resnr residue atom cgnr charge mass
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
196 1 Na+ 1 NA NA 1 1.000000 22.990000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
197
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
198
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
199 [ moleculetype ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
200 ; name nrexcl
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
201 WAT 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
202
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
203 [ atoms ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
204 ; nr type resnr residue atom cgnr charge mass
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
205 1 OW 1 WAT O 1 -0.834000 16.000000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
206 2 HW 1 WAT H1 2 0.417000 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
207 3 HW 1 WAT H2 3 0.417000 1.008000
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
208
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
209 #ifdef FLEXIBLE
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
210 #else
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
211
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
212 [ settles ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
213 ; OW funct doh dhh
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
214 1 1 0.09572 0.15136
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
215
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
216 [ exclusions ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
217 1 2 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
218 2 1 3
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
219 3 1 2
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
220
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
221 #endif
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
222
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
223 [ system ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
224 BioSimSpace System
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
225
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
226 [ molecules ]
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
227 ;molecule name nr.
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
228 Merged_Molecule 1
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
229 NA 5
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
230 CL 5
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
231 WAT 2151
5f136e371f44 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
chemteam
parents:
diff changeset
232