Mercurial > repos > chemteam > ambertools_acpype
annotate test-data/LigA_output.top @ 10:da6bd1975a71 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 7583aecdb001e76ca6ddf440f60de4c534f61c66"
author | chemteam |
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date | Mon, 20 Sep 2021 09:48:17 +0000 |
parents | 2417677038b2 |
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rev | line source |
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6
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
1 ; base_GMX.itp created by acpype (v: 2020-10-24T12:16:34CEST) on Tue Feb 16 21:55:09 2021 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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3 [ atomtypes ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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changeset
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4 ;name bond_type mass charge ptype sigma epsilon Amb |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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5 c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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6 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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7 ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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8 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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9 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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10 os os 0.00000 0.00000 A 3.00001e-01 7.11280e-01 ; 1.68 0.1700 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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11 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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12 h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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13 oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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14 ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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15 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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16 [ moleculetype ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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17 ;name nrexcl |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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18 base 3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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19 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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20 [ atoms ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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21 ; nr type resi res atom cgnr charge mass ; qtot bond_type |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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22 1 c2 1 MOL C 1 -0.311000 12.01000 ; qtot -0.311 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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23 2 ha 1 MOL H 2 0.109500 1.00800 ; qtot -0.202 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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24 3 ha 1 MOL H1 3 0.109500 1.00800 ; qtot -0.092 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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25 4 ce 1 MOL C1 4 0.022900 12.01000 ; qtot -0.069 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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26 5 c 1 MOL C2 5 0.384200 12.01000 ; qtot 0.315 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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27 6 o 1 MOL O 6 -0.575500 16.00000 ; qtot -0.260 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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28 7 o 1 MOL O1 7 -0.575500 16.00000 ; qtot -0.836 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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29 8 os 1 MOL O2 8 -0.351900 16.00000 ; qtot -1.188 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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30 9 c3 1 MOL C3 9 0.157300 12.01000 ; qtot -1.031 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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31 10 h1 1 MOL H2 10 0.051700 1.00800 ; qtot -0.979 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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32 11 c2 1 MOL C4 11 -0.174200 12.01000 ; qtot -1.153 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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33 12 ha 1 MOL H3 12 0.141000 1.00800 ; qtot -1.012 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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34 13 ce 1 MOL C5 13 -0.149200 12.01000 ; qtot -1.161 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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35 14 ce 1 MOL C6 14 -0.081000 12.01000 ; qtot -1.242 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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36 15 ha 1 MOL H4 15 0.142000 1.00800 ; qtot -1.100 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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37 16 c2 1 MOL C7 16 -0.248200 12.01000 ; qtot -1.348 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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38 17 ha 1 MOL H5 17 0.104000 1.00800 ; qtot -1.244 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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39 18 c3 1 MOL C8 18 0.131300 12.01000 ; qtot -1.113 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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40 19 h1 1 MOL H6 19 0.151700 1.00800 ; qtot -0.961 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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41 20 oh 1 MOL O3 20 -0.614800 16.00000 ; qtot -1.576 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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42 21 ho 1 MOL H7 21 0.374000 1.00800 ; qtot -1.202 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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43 22 c 1 MOL C9 22 0.376200 12.01000 ; qtot -0.826 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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44 23 o 1 MOL O4 23 -0.587000 16.00000 ; qtot -1.413 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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45 24 o 1 MOL O5 24 -0.587000 16.00000 ; qtot -2.000 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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46 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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47 [ bonds ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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48 ; ai aj funct r k |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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49 1 2 1 1.0879e-01 2.8711e+05 ; C - H |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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50 1 3 1 1.0879e-01 2.8711e+05 ; C - H1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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51 1 4 1 1.3461e-01 4.5798e+05 ; C - C1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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52 4 5 1 1.4825e-01 2.9665e+05 ; C1 - C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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53 4 8 1 1.3710e-01 3.1372e+05 ; C1 - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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54 5 6 1 1.2183e-01 5.3363e+05 ; C2 - O |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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55 5 7 1 1.2183e-01 5.3363e+05 ; C2 - O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
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56 8 9 1 1.4316e-01 2.5824e+05 ; O2 - C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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57 9 10 1 1.0969e-01 2.7665e+05 ; C3 - H2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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58 9 11 1 1.5095e-01 2.7347e+05 ; C3 - C4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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59 9 18 1 1.5375e-01 2.5179e+05 ; C3 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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60 11 12 1 1.0879e-01 2.8711e+05 ; C4 - H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
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61 11 13 1 1.3461e-01 4.5798e+05 ; C4 - C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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62 13 14 1 1.4574e-01 3.2033e+05 ; C5 - C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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63 13 22 1 1.4825e-01 2.9665e+05 ; C5 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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64 14 15 1 1.0883e-01 2.8660e+05 ; C6 - H4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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65 14 16 1 1.3461e-01 4.5798e+05 ; C6 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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66 16 17 1 1.0879e-01 2.8711e+05 ; C7 - H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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67 16 18 1 1.5095e-01 2.7347e+05 ; C7 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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68 18 19 1 1.0969e-01 2.7665e+05 ; C8 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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69 18 20 1 1.4233e-01 2.6501e+05 ; C8 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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70 20 21 1 9.7300e-02 3.1079e+05 ; O3 - H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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71 22 23 1 1.2183e-01 5.3363e+05 ; C9 - O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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72 22 24 1 1.2183e-01 5.3363e+05 ; C9 - O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
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73 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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74 [ pairs ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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75 ; ai aj funct |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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76 1 6 1 ; C - O |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
77 1 7 1 ; C - O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
78 1 9 1 ; C - C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
79 2 5 1 ; H - C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
80 2 8 1 ; H - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
81 3 5 1 ; H1 - C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
82 3 8 1 ; H1 - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
83 4 10 1 ; C1 - H2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
84 4 11 1 ; C1 - C4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
85 4 18 1 ; C1 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
86 5 9 1 ; C2 - C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
87 6 8 1 ; O - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
88 7 8 1 ; O1 - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
89 8 12 1 ; O2 - H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
90 8 13 1 ; O2 - C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
91 8 16 1 ; O2 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
92 8 19 1 ; O2 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
93 8 20 1 ; O2 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
94 9 14 1 ; C3 - C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
95 9 17 1 ; C3 - H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
96 9 21 1 ; C3 - H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
97 9 22 1 ; C3 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
98 10 12 1 ; H2 - H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
99 10 13 1 ; H2 - C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
100 10 16 1 ; H2 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
101 10 19 1 ; H2 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
102 10 20 1 ; H2 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
103 11 15 1 ; C4 - H4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
104 11 16 1 ; C4 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
105 11 19 1 ; C4 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
106 11 20 1 ; C4 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
107 11 23 1 ; C4 - O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
108 11 24 1 ; C4 - O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
109 12 14 1 ; H3 - C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
110 12 18 1 ; H3 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
111 12 22 1 ; H3 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
112 13 17 1 ; C5 - H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
113 13 18 1 ; C5 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
114 14 19 1 ; C6 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
115 14 20 1 ; C6 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
116 14 23 1 ; C6 - O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
117 14 24 1 ; C6 - O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
118 15 17 1 ; H4 - H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
119 15 18 1 ; H4 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
120 15 22 1 ; H4 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
121 16 21 1 ; C7 - H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
122 16 22 1 ; C7 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
123 17 19 1 ; H5 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
124 17 20 1 ; H5 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
125 19 21 1 ; H6 - H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
126 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
127 [ angles ] |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
128 ; ai aj ak funct theta cth |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
129 1 4 5 1 1.2042e+02 5.4810e+02 ; C - C1 - C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
130 1 4 8 1 1.2370e+02 5.8660e+02 ; C - C1 - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
131 2 1 3 1 1.1690e+02 3.1882e+02 ; H - C - H1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
132 2 1 4 1 1.2045e+02 4.1422e+02 ; H - C - C1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
133 3 1 4 1 1.2045e+02 4.1422e+02 ; H1 - C - C1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
134 4 5 6 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
135 4 5 7 1 1.2320e+02 5.7572e+02 ; C1 - C2 - O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
136 4 8 9 1 1.1609e+02 5.2718e+02 ; C1 - O2 - C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
137 5 4 8 1 1.1467e+02 5.7404e+02 ; C2 - C1 - O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
138 6 5 7 1 1.3025e+02 6.5187e+02 ; O - C2 - O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
139 8 9 10 1 1.0978e+02 4.2509e+02 ; O2 - C3 - H2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
140 8 9 11 1 1.0856e+02 5.7321e+02 ; O2 - C3 - C4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
141 8 9 18 1 1.0797e+02 5.6902e+02 ; O2 - C3 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
142 9 11 12 1 1.1568e+02 3.8409e+02 ; C3 - C4 - H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
143 9 11 13 1 1.2315e+02 5.3555e+02 ; C3 - C4 - C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
144 9 18 16 1 1.1156e+02 5.3053e+02 ; C3 - C8 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
145 9 18 19 1 1.0956e+02 3.8828e+02 ; C3 - C8 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
146 9 18 20 1 1.1019e+02 5.6484e+02 ; C3 - C8 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
147 10 9 11 1 1.0996e+02 3.9413e+02 ; H2 - C3 - C4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
148 10 9 18 1 1.0956e+02 3.8828e+02 ; H2 - C3 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
149 11 9 18 1 1.1156e+02 5.3053e+02 ; C4 - C3 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
150 11 13 14 1 1.2326e+02 5.4727e+02 ; C4 - C5 - C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
151 11 13 22 1 1.2042e+02 5.4810e+02 ; C4 - C5 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
152 12 11 13 1 1.2045e+02 4.1422e+02 ; H3 - C4 - C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
153 13 14 15 1 1.1665e+02 3.9497e+02 ; C5 - C6 - H4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
154 13 14 16 1 1.2326e+02 5.4727e+02 ; C5 - C6 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
155 13 22 23 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
156 13 22 24 1 1.2320e+02 5.7572e+02 ; C5 - C9 - O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
157 14 13 22 1 1.2098e+02 5.2802e+02 ; C6 - C5 - C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
158 14 16 17 1 1.2045e+02 4.1422e+02 ; C6 - C7 - H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
159 14 16 18 1 1.2315e+02 5.3555e+02 ; C6 - C7 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
160 15 14 16 1 1.1994e+02 4.1505e+02 ; H4 - C6 - C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
161 16 18 19 1 1.0996e+02 3.9413e+02 ; C7 - C8 - H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
162 16 18 20 1 1.1035e+02 5.7070e+02 ; C7 - C8 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
163 17 16 18 1 1.1568e+02 3.8409e+02 ; H5 - C7 - C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
164 18 20 21 1 1.0726e+02 3.9664e+02 ; C8 - O3 - H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
165 19 18 20 1 1.1026e+02 4.2593e+02 ; H6 - C8 - O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
166 23 22 24 1 1.3025e+02 6.5187e+02 ; O4 - C9 - O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
167 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
168 [ dihedrals ] ; propers |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
169 ; for gromacs 4.5 or higher, using funct 9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
170 ; i j k l func phase kd pn |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
171 1 4 5 6 9 180.00 9.10020 2 ; C- C1- C2- O |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
172 1 4 5 7 9 180.00 9.10020 2 ; C- C1- C2- O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
173 1 4 8 9 9 180.00 4.39320 2 ; C- C1- O2- C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
174 2 1 4 5 9 180.00 27.82360 2 ; H- C- C1- C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
175 2 1 4 8 9 180.00 27.82360 2 ; H- C- C1- O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
176 3 1 4 5 9 180.00 27.82360 2 ; H1- C- C1- C2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
177 3 1 4 8 9 180.00 27.82360 2 ; H1- C- C1- O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
178 4 8 9 10 9 0.00 1.60387 3 ; C1- O2- C3- H2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
179 4 8 9 11 9 0.00 1.60387 3 ; C1- O2- C3- C4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
180 4 8 9 18 9 0.00 1.60387 3 ; C1- O2- C3- C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
181 5 4 8 9 9 180.00 4.39320 2 ; C2- C1- O2- C3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
182 6 5 4 8 9 180.00 9.10020 2 ; O- C2- C1- O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
183 7 5 4 8 9 180.00 9.10020 2 ; O1- C2- C1- O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
184 8 9 11 12 9 0.00 0.00000 0 ; O2- C3- C4- H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
185 8 9 11 13 9 0.00 0.00000 0 ; O2- C3- C4- C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
186 8 9 18 16 9 0.00 0.65084 3 ; O2- C3- C8- C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
187 8 9 18 19 9 0.00 0.00000 0 ; O2- C3- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
188 8 9 18 19 9 0.00 1.04600 1 ; O2- C3- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
189 8 9 18 20 9 0.00 0.60250 3 ; O2- C3- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
190 8 9 18 20 9 0.00 4.91620 2 ; O2- C3- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
191 9 11 13 14 9 180.00 27.82360 2 ; C3- C4- C5- C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
192 9 11 13 22 9 180.00 27.82360 2 ; C3- C4- C5- C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
193 9 18 16 14 9 0.00 0.00000 0 ; C3- C8- C7- C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
194 9 18 16 17 9 0.00 0.00000 0 ; C3- C8- C7- H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
195 9 18 20 21 9 0.00 0.66944 3 ; C3- C8- O3- H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
196 9 18 20 21 9 0.00 1.04600 1 ; C3- C8- O3- H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
197 10 9 11 12 9 0.00 0.00000 0 ; H2- C3- C4- H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
198 10 9 11 13 9 0.00 0.00000 0 ; H2- C3- C4- C5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
199 10 9 18 16 9 0.00 0.65084 3 ; H2- C3- C8- C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
200 10 9 18 19 9 0.00 0.65084 3 ; H2- C3- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
201 10 9 18 20 9 0.00 0.00000 0 ; H2- C3- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
202 10 9 18 20 9 0.00 1.04600 1 ; H2- C3- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
203 11 9 18 16 9 0.00 0.65084 3 ; C4- C3- C8- C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
204 11 9 18 19 9 0.00 0.65084 3 ; C4- C3- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
205 11 9 18 20 9 0.00 0.65084 3 ; C4- C3- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
206 11 13 14 15 9 180.00 4.18400 2 ; C4- C5- C6- H4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
207 11 13 14 16 9 180.00 4.18400 2 ; C4- C5- C6- C7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
208 11 13 22 23 9 180.00 9.10020 2 ; C4- C5- C9- O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
209 11 13 22 24 9 180.00 9.10020 2 ; C4- C5- C9- O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
210 12 11 9 18 9 0.00 0.00000 0 ; H3- C4- C3- C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
211 12 11 13 14 9 180.00 27.82360 2 ; H3- C4- C5- C6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
212 12 11 13 22 9 180.00 27.82360 2 ; H3- C4- C5- C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
213 13 11 9 18 9 0.00 0.00000 0 ; C5- C4- C3- C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
214 13 14 16 17 9 180.00 27.82360 2 ; C5- C6- C7- H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
215 13 14 16 18 9 180.00 27.82360 2 ; C5- C6- C7- C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
216 14 13 22 23 9 180.00 9.10020 2 ; C6- C5- C9- O4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
217 14 13 22 24 9 180.00 9.10020 2 ; C6- C5- C9- O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
218 14 16 18 19 9 0.00 0.00000 0 ; C6- C7- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
219 14 16 18 20 9 0.00 0.00000 0 ; C6- C7- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
220 15 14 13 22 9 180.00 4.18400 2 ; H4- C6- C5- C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
221 15 14 16 17 9 180.00 27.82360 2 ; H4- C6- C7- H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
222 15 14 16 18 9 180.00 27.82360 2 ; H4- C6- C7- C8 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
223 16 14 13 22 9 180.00 4.18400 2 ; C7- C6- C5- C9 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
224 16 18 20 21 9 0.00 0.69733 3 ; C7- C8- O3- H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
225 17 16 18 19 9 0.00 0.00000 0 ; H5- C7- C8- H6 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
226 17 16 18 20 9 0.00 0.00000 0 ; H5- C7- C8- O3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
227 19 18 20 21 9 0.00 0.69733 3 ; H6- C8- O3- H7 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
228 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
229 [ dihedrals ] ; impropers |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
230 ; treated as propers in GROMACS to use correct AMBER analytical function |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
231 ; i j k l func phase kd pn |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
232 3 1 2 4 4 180.00 4.60240 2 ; H1- C- H- C1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
233 4 6 5 7 4 180.00 4.60240 2 ; C1- O- C2- O1 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
234 5 1 4 8 4 180.00 4.60240 2 ; C2- C- C1- O2 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
235 9 13 11 12 4 180.00 4.60240 2 ; C3- C5- C4- H3 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
236 13 23 22 24 4 180.00 4.60240 2 ; C5- O4- C9- O5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
237 16 13 14 15 4 180.00 4.60240 2 ; C7- C5- C6- H4 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
238 18 14 16 17 4 180.00 4.60240 2 ; C8- C6- C7- H5 |
2417677038b2
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff
changeset
|
239 22 11 13 14 4 180.00 4.60240 2 ; C9- C4- C5- C6 |