Mercurial > repos > chemteam > ambertools_parmchk2

annotate test-data/base_GMX.itp @ 10:75cf92df2580 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 aa5e1ad9fb06855dddc66b6cdfa2e5724c251c53"
author chemteam
date Wed, 14 Jul 2021 11:28:29 +0000
parents a0099ea2ef8b
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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1 ; base_GMX.itp created by acpype (v: 2019-03-22T14:36:00UTC) on Fri May 31 15:21:44 2019
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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3 [ atomtypes ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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4 ;name bond_type mass charge ptype sigma epsilon Amb
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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5 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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6 ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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7 oh oh 0.00000 0.00000 A 3.06647e-01 8.80314e-01 ; 1.72 0.2104
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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8 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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9 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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10 ho ho 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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12 [ moleculetype ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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13 ;name nrexcl
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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14 base 3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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16 [ atoms ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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17 ; nr type resi res atom cgnr charge mass ; qtot bond_type
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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18 1 c3 1 JZ4 C4 1 -0.093100 12.01000 ; qtot -0.093
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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19 2 ca 1 JZ4 C7 2 -0.162000 12.01000 ; qtot -0.255
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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20 3 ca 1 JZ4 C8 3 -0.095000 12.01000 ; qtot -0.350
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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21 4 ca 1 JZ4 C9 4 -0.211000 12.01000 ; qtot -0.561
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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22 5 ca 1 JZ4 C10 5 0.124100 12.01000 ; qtot -0.437
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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23 6 ca 1 JZ4 C11 6 -0.099000 12.01000 ; qtot -0.536
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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24 7 ca 1 JZ4 C12 7 -0.098300 12.01000 ; qtot -0.634
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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25 8 c3 1 JZ4 C13 8 -0.032100 12.01000 ; qtot -0.666
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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26 9 c3 1 JZ4 C14 9 -0.075400 12.01000 ; qtot -0.742
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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27 10 oh 1 JZ4 OAB 10 -0.500101 16.00000 ; qtot -1.242
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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28 11 hc 1 JZ4 H 11 0.032700 1.00800 ; qtot -1.209
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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29 12 hc 1 JZ4 H1 12 0.032700 1.00800 ; qtot -1.177
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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30 13 hc 1 JZ4 H2 13 0.032700 1.00800 ; qtot -1.144
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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31 14 ha 1 JZ4 H3 14 0.133000 1.00800 ; qtot -1.011
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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32 15 ha 1 JZ4 H4 15 0.132000 1.00800 ; qtot -0.879
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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33 16 ha 1 JZ4 H5 16 0.132000 1.00800 ; qtot -0.747
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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34 17 ha 1 JZ4 H6 17 0.134000 1.00800 ; qtot -0.613
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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35 18 hc 1 JZ4 H7 18 0.055700 1.00800 ; qtot -0.557
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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36 19 hc 1 JZ4 H8 19 0.055700 1.00800 ; qtot -0.501
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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37 20 hc 1 JZ4 H9 20 0.041700 1.00800 ; qtot -0.460
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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38 21 hc 1 JZ4 H10 21 0.041700 1.00800 ; qtot -0.418
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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39 22 ho 1 JZ4 H11 22 0.418000 1.00800 ; qtot -0.000
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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41 [ bonds ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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42 ; ai aj funct r k
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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43 1 9 1 1.5375e-01 2.5179e+05 ; C4 - C14
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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44 1 11 1 1.0969e-01 2.7665e+05 ; C4 - H
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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45 1 12 1 1.0969e-01 2.7665e+05 ; C4 - H1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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46 1 13 1 1.0969e-01 2.7665e+05 ; C4 - H2
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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47 2 3 1 1.3984e-01 3.8585e+05 ; C7 - C8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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48 2 6 1 1.3984e-01 3.8585e+05 ; C7 - C11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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49 2 14 1 1.0860e-01 2.8937e+05 ; C7 - H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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50 3 4 1 1.3984e-01 3.8585e+05 ; C8 - C9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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51 3 15 1 1.0860e-01 2.8937e+05 ; C8 - H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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52 4 5 1 1.3984e-01 3.8585e+05 ; C9 - C10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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53 4 16 1 1.0860e-01 2.8937e+05 ; C9 - H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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54 5 7 1 1.3984e-01 3.8585e+05 ; C10 - C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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55 5 10 1 1.3637e-01 3.2133e+05 ; C10 - OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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56 6 7 1 1.3984e-01 3.8585e+05 ; C11 - C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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57 6 17 1 1.0860e-01 2.8937e+05 ; C11 - H6
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58 7 8 1 1.5156e-01 2.6861e+05 ; C12 - C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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59 8 9 1 1.5375e-01 2.5179e+05 ; C13 - C14
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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60 8 18 1 1.0969e-01 2.7665e+05 ; C13 - H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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61 8 19 1 1.0969e-01 2.7665e+05 ; C13 - H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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62 9 20 1 1.0969e-01 2.7665e+05 ; C14 - H9
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63 9 21 1 1.0969e-01 2.7665e+05 ; C14 - H10
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64 10 22 1 9.7300e-02 3.1079e+05 ; OAB - H11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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65
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66 [ pairs ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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67 ; ai aj funct
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68 1 7 1 ; C4 - C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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69 1 18 1 ; C4 - H7
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70 1 19 1 ; C4 - H8
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71 2 5 1 ; C7 - C10
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72 2 8 1 ; C7 - C13
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73 2 16 1 ; C7 - H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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74 3 7 1 ; C8 - C12
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75 3 10 1 ; C8 - OAB
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76 3 17 1 ; C8 - H6
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77 4 6 1 ; C9 - C11
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78 4 8 1 ; C9 - C13
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79 4 14 1 ; C9 - H3
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80 4 22 1 ; C9 - H11
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81 5 9 1 ; C10 - C14
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82 5 15 1 ; C10 - H4
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chemteam
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chemteam
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84 5 18 1 ; C10 - H7
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chemteam
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chemteam
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86 6 9 1 ; C11 - C14
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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chemteam
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96 8 10 1 ; C13 - OAB
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chemteam
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chemteam
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98 10 16 1 ; OAB - H5
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chemteam
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99 11 8 1 ; H - C13
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chemteam
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chemteam
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101 11 21 1 ; H - H10
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102 12 8 1 ; H1 - C13
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chemteam
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103 12 20 1 ; H1 - H9
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chemteam
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104 12 21 1 ; H1 - H10
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chemteam
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105 13 8 1 ; H2 - C13
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chemteam
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106 13 20 1 ; H2 - H9
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chemteam
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107 13 21 1 ; H2 - H10
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chemteam
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108 14 15 1 ; H3 - H4
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109 14 17 1 ; H3 - H6
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chemteam
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110 15 16 1 ; H4 - H5
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111 18 20 1 ; H7 - H9
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chemteam
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112 18 21 1 ; H7 - H10
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chemteam
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113 19 20 1 ; H8 - H9
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chemteam
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114 19 21 1 ; H8 - H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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115
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116 [ angles ]
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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117 ; ai aj ak funct theta cth
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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118 1 9 8 1 1.1151e+02 5.2635e+02 ; C4 - C14 - C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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119 1 9 20 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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120 1 9 21 1 1.0980e+02 3.8744e+02 ; C4 - C14 - H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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121 2 3 4 1 1.2002e+02 5.5731e+02 ; C7 - C8 - C9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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122 2 3 15 1 1.1988e+02 4.0334e+02 ; C7 - C8 - H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
chemteam
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123 2 6 7 1 1.2002e+02 5.5731e+02 ; C7 - C11 - C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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124 2 6 17 1 1.1988e+02 4.0334e+02 ; C7 - C11 - H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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125 3 2 6 1 1.2002e+02 5.5731e+02 ; C8 - C7 - C11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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126 3 2 14 1 1.1988e+02 4.0334e+02 ; C8 - C7 - H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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127 3 4 5 1 1.2002e+02 5.5731e+02 ; C8 - C9 - C10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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128 3 4 16 1 1.1988e+02 4.0334e+02 ; C8 - C9 - H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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129 4 3 15 1 1.1988e+02 4.0334e+02 ; C9 - C8 - H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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130 4 5 7 1 1.2002e+02 5.5731e+02 ; C9 - C10 - C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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131 4 5 10 1 1.1990e+02 5.8158e+02 ; C9 - C10 - OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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132 5 4 16 1 1.1988e+02 4.0334e+02 ; C10 - C9 - H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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133 5 7 6 1 1.2002e+02 5.5731e+02 ; C10 - C12 - C11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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134 5 7 8 1 1.2077e+02 5.3137e+02 ; C10 - C12 - C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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135 5 10 22 1 1.0858e+02 4.1003e+02 ; C10 - OAB - H11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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136 6 2 14 1 1.1988e+02 4.0334e+02 ; C11 - C7 - H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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137 6 7 8 1 1.2077e+02 5.3137e+02 ; C11 - C12 - C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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138 7 5 10 1 1.1990e+02 5.8158e+02 ; C12 - C10 - OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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139 7 6 17 1 1.1988e+02 4.0334e+02 ; C12 - C11 - H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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140 7 8 9 1 1.1207e+02 5.2802e+02 ; C12 - C13 - C14
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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141 7 8 18 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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142 7 8 19 1 1.1047e+02 3.9162e+02 ; C12 - C13 - H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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143 8 9 20 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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144 8 9 21 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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145 9 1 11 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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146 9 1 12 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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147 9 1 13 1 1.0980e+02 3.8744e+02 ; C14 - C4 - H2
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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148 9 8 18 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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149 9 8 19 1 1.0980e+02 3.8744e+02 ; C14 - C13 - H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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150 11 1 12 1 1.0758e+02 3.2970e+02 ; H - C4 - H1
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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151 11 1 13 1 1.0758e+02 3.2970e+02 ; H - C4 - H2
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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152 12 1 13 1 1.0758e+02 3.2970e+02 ; H1 - C4 - H2
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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153 18 8 19 1 1.0758e+02 3.2970e+02 ; H7 - C13 - H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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154 20 9 21 1 1.0758e+02 3.2970e+02 ; H9 - C14 - H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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155
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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156 [ dihedrals ] ; propers
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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157 ; for gromacs 4.5 or higher, using funct 9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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158 ; i j k l func phase kd pn
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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159 1 9 8 7 9 0.00 0.65084 3 ; C4- C14- C13- C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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160 1 9 8 18 9 0.00 0.66944 3 ; C4- C14- C13- H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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161 1 9 8 19 9 0.00 0.66944 3 ; C4- C14- C13- H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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162 2 3 4 5 9 180.00 15.16700 2 ; C7- C8- C9- C10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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163 2 3 4 16 9 180.00 15.16700 2 ; C7- C8- C9- H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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164 2 6 7 5 9 180.00 15.16700 2 ; C7- C11- C12- C10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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165 2 6 7 8 9 180.00 15.16700 2 ; C7- C11- C12- C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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166 3 2 6 7 9 180.00 15.16700 2 ; C8- C7- C11- C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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167 3 2 6 17 9 180.00 15.16700 2 ; C8- C7- C11- H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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168 3 4 5 7 9 180.00 15.16700 2 ; C8- C9- C10- C12
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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169 3 4 5 10 9 180.00 15.16700 2 ; C8- C9- C10- OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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170 4 3 2 6 9 180.00 15.16700 2 ; C9- C8- C7- C11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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171 4 3 2 14 9 180.00 15.16700 2 ; C9- C8- C7- H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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172 4 5 7 6 9 180.00 15.16700 2 ; C9- C10- C12- C11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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173 4 5 7 8 9 180.00 15.16700 2 ; C9- C10- C12- C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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174 4 5 10 22 9 180.00 3.76560 2 ; C9- C10- OAB- H11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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175 5 4 3 15 9 180.00 15.16700 2 ; C10- C9- C8- H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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176 5 7 6 17 9 180.00 15.16700 2 ; C10- C12- C11- H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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177 5 7 8 9 9 0.00 0.00000 0 ; C10- C12- C13- C14
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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178 5 7 8 18 9 0.00 0.00000 0 ; C10- C12- C13- H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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179 5 7 8 19 9 0.00 0.00000 0 ; C10- C12- C13- H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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180 6 2 3 15 9 180.00 15.16700 2 ; C11- C7- C8- H4
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181 6 7 5 10 9 180.00 15.16700 2 ; C11- C12- C10- OAB
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182 6 7 8 9 9 0.00 0.00000 0 ; C11- C12- C13- C14
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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183 6 7 8 18 9 0.00 0.00000 0 ; C11- C12- C13- H7
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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184 6 7 8 19 9 0.00 0.00000 0 ; C11- C12- C13- H8
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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185 7 5 4 16 9 180.00 15.16700 2 ; C12- C10- C9- H5
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186 7 5 10 22 9 180.00 3.76560 2 ; C12- C10- OAB- H11
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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187 7 6 2 14 9 180.00 15.16700 2 ; C12- C11- C7- H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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188 7 8 9 20 9 0.00 0.65084 3 ; C12- C13- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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189 7 8 9 21 9 0.00 0.65084 3 ; C12- C13- C14- H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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190 8 7 5 10 9 180.00 15.16700 2 ; C13- C12- C10- OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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191 8 7 6 17 9 180.00 15.16700 2 ; C13- C12- C11- H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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192 10 5 4 16 9 180.00 15.16700 2 ; OAB- C10- C9- H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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193 11 1 9 8 9 0.00 0.66944 3 ; H- C4- C14- C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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194 11 1 9 20 9 0.00 0.62760 3 ; H- C4- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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195 11 1 9 21 9 0.00 0.62760 3 ; H- C4- C14- H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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196 12 1 9 8 9 0.00 0.66944 3 ; H1- C4- C14- C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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197 12 1 9 20 9 0.00 0.62760 3 ; H1- C4- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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198 12 1 9 21 9 0.00 0.62760 3 ; H1- C4- C14- H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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199 13 1 9 8 9 0.00 0.66944 3 ; H2- C4- C14- C13
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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200 13 1 9 20 9 0.00 0.62760 3 ; H2- C4- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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201 13 1 9 21 9 0.00 0.62760 3 ; H2- C4- C14- H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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202 14 2 3 15 9 180.00 15.16700 2 ; H3- C7- C8- H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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203 14 2 6 17 9 180.00 15.16700 2 ; H3- C7- C11- H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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204 15 3 4 16 9 180.00 15.16700 2 ; H4- C8- C9- H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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205 18 8 9 20 9 0.00 0.62760 3 ; H7- C13- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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206 18 8 9 21 9 0.00 0.62760 3 ; H7- C13- C14- H10
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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207 19 8 9 20 9 0.00 0.62760 3 ; H8- C13- C14- H9
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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208 19 8 9 21 9 0.00 0.62760 3 ; H8- C13- C14- H10
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209
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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210 [ dihedrals ] ; impropers
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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211 ; treated as propers in GROMACS to use correct AMBER analytical function
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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212 ; i j k l func phase kd pn
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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213 2 4 3 15 4 180.00 4.60240 2 ; C7- C9- C8- H4
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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214 2 7 6 17 4 180.00 4.60240 2 ; C7- C12- C11- H6
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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215 3 5 4 16 4 180.00 4.60240 2 ; C8- C10- C9- H5
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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216 3 6 2 14 4 180.00 4.60240 2 ; C8- C11- C7- H3
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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217 4 7 5 10 4 180.00 4.60240 2 ; C9- C12- C10- OAB
a0099ea2ef8b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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218 5 6 7 8 4 180.00 4.60240 2 ; C10- C11- C12- C13