Mercurial > repos > chemteam > ambertools_parmchk2

annotate test-data/LigA_output.top @ 8:7afe7044a2aa draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit cc13bd32ef2d80b01dc197a3ca120a4ff9f0dacc"
author chemteam
date Fri, 12 Mar 2021 12:31:39 +0000
parents 79f570a89e3d
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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1 ; base_GMX.itp created by acpype (v: 2020-10-24T12:16:34CEST) on Tue Feb 16 21:55:09 2021
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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3 [ atomtypes ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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4 ;name bond_type mass charge ptype sigma epsilon Amb
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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5 c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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6 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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7 ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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8 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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9 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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10 os os 0.00000 0.00000 A 3.00001e-01 7.11280e-01 ; 1.68 0.1700
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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11 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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12 h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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13 oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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14 ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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15
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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16 [ moleculetype ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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17 ;name nrexcl
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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18 base 3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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19
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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20 [ atoms ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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21 ; nr type resi res atom cgnr charge mass ; qtot bond_type
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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22 1 c2 1 MOL C 1 -0.311000 12.01000 ; qtot -0.311
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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23 2 ha 1 MOL H 2 0.109500 1.00800 ; qtot -0.202
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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24 3 ha 1 MOL H1 3 0.109500 1.00800 ; qtot -0.092
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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25 4 ce 1 MOL C1 4 0.022900 12.01000 ; qtot -0.069
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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26 5 c 1 MOL C2 5 0.384200 12.01000 ; qtot 0.315
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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27 6 o 1 MOL O 6 -0.575500 16.00000 ; qtot -0.260
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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28 7 o 1 MOL O1 7 -0.575500 16.00000 ; qtot -0.836
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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29 8 os 1 MOL O2 8 -0.351900 16.00000 ; qtot -1.188
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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30 9 c3 1 MOL C3 9 0.157300 12.01000 ; qtot -1.031
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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31 10 h1 1 MOL H2 10 0.051700 1.00800 ; qtot -0.979
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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32 11 c2 1 MOL C4 11 -0.174200 12.01000 ; qtot -1.153
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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33 12 ha 1 MOL H3 12 0.141000 1.00800 ; qtot -1.012
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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34 13 ce 1 MOL C5 13 -0.149200 12.01000 ; qtot -1.161
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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35 14 ce 1 MOL C6 14 -0.081000 12.01000 ; qtot -1.242
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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36 15 ha 1 MOL H4 15 0.142000 1.00800 ; qtot -1.100
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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37 16 c2 1 MOL C7 16 -0.248200 12.01000 ; qtot -1.348
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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38 17 ha 1 MOL H5 17 0.104000 1.00800 ; qtot -1.244
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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39 18 c3 1 MOL C8 18 0.131300 12.01000 ; qtot -1.113
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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40 19 h1 1 MOL H6 19 0.151700 1.00800 ; qtot -0.961
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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41 20 oh 1 MOL O3 20 -0.614800 16.00000 ; qtot -1.576
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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42 21 ho 1 MOL H7 21 0.374000 1.00800 ; qtot -1.202
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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43 22 c 1 MOL C9 22 0.376200 12.01000 ; qtot -0.826
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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44 23 o 1 MOL O4 23 -0.587000 16.00000 ; qtot -1.413
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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45 24 o 1 MOL O5 24 -0.587000 16.00000 ; qtot -2.000
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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46
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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47 [ bonds ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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48 ; ai aj funct r k
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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49 1 2 1 1.0879e-01 2.8711e+05 ; C - H
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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50 1 3 1 1.0879e-01 2.8711e+05 ; C - H1
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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51 1 4 1 1.3461e-01 4.5798e+05 ; C - C1
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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52 4 5 1 1.4825e-01 2.9665e+05 ; C1 - C2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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53 4 8 1 1.3710e-01 3.1372e+05 ; C1 - O2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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54 5 6 1 1.2183e-01 5.3363e+05 ; C2 - O
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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55 5 7 1 1.2183e-01 5.3363e+05 ; C2 - O1
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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56 8 9 1 1.4316e-01 2.5824e+05 ; O2 - C3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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57 9 10 1 1.0969e-01 2.7665e+05 ; C3 - H2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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58 9 11 1 1.5095e-01 2.7347e+05 ; C3 - C4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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59 9 18 1 1.5375e-01 2.5179e+05 ; C3 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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60 11 12 1 1.0879e-01 2.8711e+05 ; C4 - H3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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61 11 13 1 1.3461e-01 4.5798e+05 ; C4 - C5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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62 13 14 1 1.4574e-01 3.2033e+05 ; C5 - C6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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63 13 22 1 1.4825e-01 2.9665e+05 ; C5 - C9
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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64 14 15 1 1.0883e-01 2.8660e+05 ; C6 - H4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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65 14 16 1 1.3461e-01 4.5798e+05 ; C6 - C7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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66 16 17 1 1.0879e-01 2.8711e+05 ; C7 - H5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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67 16 18 1 1.5095e-01 2.7347e+05 ; C7 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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68 18 19 1 1.0969e-01 2.7665e+05 ; C8 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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69 18 20 1 1.4233e-01 2.6501e+05 ; C8 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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70 20 21 1 9.7300e-02 3.1079e+05 ; O3 - H7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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71 22 23 1 1.2183e-01 5.3363e+05 ; C9 - O4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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72 22 24 1 1.2183e-01 5.3363e+05 ; C9 - O5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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73
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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74 [ pairs ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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75 ; ai aj funct
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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76 1 6 1 ; C - O
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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77 1 7 1 ; C - O1
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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78 1 9 1 ; C - C3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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79 2 5 1 ; H - C2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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80 2 8 1 ; H - O2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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81 3 5 1 ; H1 - C2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
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82 3 8 1 ; H1 - O2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
83 4 10 1 ; C1 - H2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
84 4 11 1 ; C1 - C4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
85 4 18 1 ; C1 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
86 5 9 1 ; C2 - C3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
87 6 8 1 ; O - O2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
88 7 8 1 ; O1 - O2
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
89 8 12 1 ; O2 - H3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
90 8 13 1 ; O2 - C5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
91 8 16 1 ; O2 - C7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
92 8 19 1 ; O2 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
93 8 20 1 ; O2 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
94 9 14 1 ; C3 - C6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
95 9 17 1 ; C3 - H5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
96 9 21 1 ; C3 - H7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
97 9 22 1 ; C3 - C9
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
98 10 12 1 ; H2 - H3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
99 10 13 1 ; H2 - C5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
100 10 16 1 ; H2 - C7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
101 10 19 1 ; H2 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
102 10 20 1 ; H2 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
103 11 15 1 ; C4 - H4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
104 11 16 1 ; C4 - C7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
105 11 19 1 ; C4 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
106 11 20 1 ; C4 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
107 11 23 1 ; C4 - O4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
108 11 24 1 ; C4 - O5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
109 12 14 1 ; H3 - C6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
110 12 18 1 ; H3 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
111 12 22 1 ; H3 - C9
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
112 13 17 1 ; C5 - H5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
113 13 18 1 ; C5 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
114 14 19 1 ; C6 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
115 14 20 1 ; C6 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
116 14 23 1 ; C6 - O4
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
117 14 24 1 ; C6 - O5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
118 15 17 1 ; H4 - H5
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
119 15 18 1 ; H4 - C8
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
120 15 22 1 ; H4 - C9
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
121 16 21 1 ; C7 - H7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
122 16 22 1 ; C7 - C9
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
123 17 19 1 ; H5 - H6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
124 17 20 1 ; H5 - O3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
125 19 21 1 ; H6 - H7
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
126
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
127 [ angles ]
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
128 ; ai aj ak funct theta cth
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
167
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
168 [ dihedrals ] ; propers
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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193 9 18 16 14 9 0.00 0.00000 0 ; C3- C8- C7- C6
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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194 9 18 16 17 9 0.00 0.00000 0 ; C3- C8- C7- H5
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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197 10 9 11 12 9 0.00 0.00000 0 ; H2- C3- C4- H3
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
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198 10 9 11 13 9 0.00 0.00000 0 ; H2- C3- C4- C5
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
228
79f570a89e3d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3c440a43396b4d815ef35f45ed562e22bf37c028"
chemteam
parents:
diff changeset
229 [ dihedrals ] ; impropers
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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
79f570a89e3d "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