Mercurial > repos > chemteam > gmx_restraints

annotate test-data/lig.itp @ 9:54eadeb47ab9 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/tree/master/tools/gromacs commit bf18581ac3de6b65bdc0a988e6f844cea6e77975"
author chemteam
date Wed, 27 Oct 2021 08:02:46 +0000
parents 42e4eda6eb5d
children
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rev   line source
4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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1 ; base_GMX.itp created by acpype (v: 2019-11-07T23:16:00CET) on Fri Mar 20 14:38:01 2020
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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2
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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3 [ atomtypes ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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4 ;name bond_type mass charge ptype sigma epsilon Amb
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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5 C C 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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6 CZ CZ 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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7 CK CK 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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8 CM CM 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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9 CD CD 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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10 NB NB 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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11 N* N* 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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12 DU DU 0.00000 0.00000 A 0.00000e+00 0.00000e+00 ; 0.00 0.0000
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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13 F F 0.00000 0.00000 A 3.11815e-01 2.55224e-01 ; 1.75 0.0610
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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14 O O 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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16 [ moleculetype ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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17 ;name nrexcl
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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18 base 3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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20 [ atoms ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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21 ; nr type resi res atom cgnr charge mass ; qtot bond_type
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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22 1 C 1 G5E C1 1 0.545501 12.01000 ; qtot 0.546
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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23 2 CZ 1 G5E C2 2 0.075000 12.01000 ; qtot 0.621
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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24 3 C 1 G5E C3 3 0.508501 12.01000 ; qtot 1.129
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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25 4 CK 1 G5E C7 4 0.208200 12.01000 ; qtot 1.337
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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26 5 C 1 G5E C10 5 0.352800 12.01000 ; qtot 1.690
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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27 6 CM 1 G5E C12 6 0.002500 12.01000 ; qtot 1.693
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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28 7 CM 1 G5E C13 7 0.233400 12.01000 ; qtot 1.926
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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29 8 CZ 1 G5E C14 8 -0.087900 12.01000 ; qtot 1.838
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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30 9 CZ 1 G5E C15 9 0.072000 12.01000 ; qtot 1.910
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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31 10 CZ 1 G5E C16 10 0.028000 12.01000 ; qtot 1.938
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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32 11 CD 1 G5E C4 11 -0.048900 12.01000 ; qtot 1.889
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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33 12 CZ 1 G5E C5 12 -0.123300 12.01000 ; qtot 1.766
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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34 13 CZ 1 G5E C6 13 -0.161200 12.01000 ; qtot 1.605
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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35 14 NB 1 G5E N8 14 -0.082600 14.01000 ; qtot 1.522
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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36 15 NB 1 G5E N9 15 -0.125400 14.01000 ; qtot 1.397
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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37 16 N* 1 G5E N11 16 -0.261200 14.01000 ; qtot 1.135
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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38 17 CZ 1 G5E C17 17 -0.043900 12.01000 ; qtot 1.092
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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39 18 DU 1 G5E S18 18 -0.081400 0.00000 ; qtot 1.010
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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40 19 F 1 G5E F19 19 -0.100500 19.00000 ; qtot 0.910
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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41 20 O 1 G5E O20 20 -0.460300 16.00000 ; qtot 0.449
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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42 21 O 1 G5E O21 21 -0.449300 16.00000 ; qtot -0.000
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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43
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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44 [ bonds ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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45 ; ai aj funct r k
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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46 1 2 1 1.4600e-01 3.1782e+05 ; C1 - C2
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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47 1 13 1 1.4600e-01 3.1782e+05 ; C1 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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48 1 21 1 1.2290e-01 4.7698e+05 ; C1 - O21
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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49 2 3 1 1.4600e-01 3.1782e+05 ; C2 - C3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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50 3 11 1 1.4680e-01 3.1045e+05 ; C3 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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51 3 20 1 1.2290e-01 4.7698e+05 ; C3 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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52 4 11 1 1.4280e-01 3.5129e+05 ; C7 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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53 4 14 1 1.3040e-01 4.4267e+05 ; C7 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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54 4 16 1 1.3710e-01 3.6819e+05 ; C7 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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55 5 15 1 1.3870e-01 3.4886e+05 ; C10 - N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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56 5 16 1 1.3830e-01 3.5480e+05 ; C10 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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57 5 18 1 0.0000e+00 0.0000e+00 ; C10 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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58 6 7 1 1.3500e-01 4.5940e+05 ; C12 - C13
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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59 6 16 1 1.3650e-01 3.7489e+05 ; C12 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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60 6 17 1 1.4400e-01 3.3815e+05 ; C12 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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61 7 8 1 1.4400e-01 3.3815e+05 ; C13 - C14
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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62 7 19 1 1.3490e-01 2.9941e+05 ; C13 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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63 8 9 1 1.2060e-01 5.0208e+05 ; C14 - C15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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64 9 10 1 1.2060e-01 5.0208e+05 ; C15 - C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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65 10 17 1 1.2060e-01 5.0208e+05 ; C16 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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66 11 12 1 1.3150e-01 5.0827e+05 ; C4 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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67 12 13 1 1.2060e-01 5.0208e+05 ; C5 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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68 14 15 1 1.3650e-01 4.2710e+05 ; N8 - N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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69
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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70 [ pairs ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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71 ; ai aj funct
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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72 1 11 1 ; C1 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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73 1 20 1 ; C1 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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74 2 4 1 ; C2 - C7
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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75 2 12 1 ; C2 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
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diff changeset
76 3 13 1 ; C3 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
77 3 14 1 ; C3 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
78 3 16 1 ; C3 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
79 4 7 1 ; C7 - C13
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
80 4 13 1 ; C7 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
81 4 17 1 ; C7 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
82 4 18 1 ; C7 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
83 4 20 1 ; C7 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
84 5 7 1 ; C10 - C13
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
85 5 11 1 ; C10 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
86 5 17 1 ; C10 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
87 6 9 1 ; C12 - C15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
88 6 11 1 ; C12 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
89 6 14 1 ; C12 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
90 6 15 1 ; C12 - N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
91 6 18 1 ; C12 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
92 7 10 1 ; C13 - C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
93 8 16 1 ; C14 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
94 8 17 1 ; C14 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
95 9 19 1 ; C15 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
96 10 16 1 ; C16 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
97 11 15 1 ; C4 - N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
98 12 14 1 ; C5 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
99 12 16 1 ; C5 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
100 12 20 1 ; C5 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
101 14 18 1 ; N8 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
102 16 19 1 ; N11 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
103 17 19 1 ; C17 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
104 21 3 1 ; O21 - C3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
105 21 12 1 ; O21 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
106
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
107 [ angles ]
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
108 ; ai aj ak funct theta cth
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
109 1 2 3 1 1.8000e+02 4.4183e+02 ; C1 - C2 - C3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
110 1 13 12 1 1.8000e+02 4.6944e+02 ; C1 - C6 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
111 2 1 13 1 1.1532e+02 5.4476e+02 ; C2 - C1 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
112 2 1 21 1 1.2234e+02 5.8409e+02 ; C2 - C1 - O21
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
113 2 3 11 1 1.1558e+02 5.4266e+02 ; C2 - C3 - C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
114 2 3 20 1 1.2234e+02 5.8409e+02 ; C2 - C3 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
115 3 11 4 1 1.2269e+02 5.3220e+02 ; C3 - C4 - C7
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
116 3 11 12 1 1.1788e+02 5.4392e+02 ; C3 - C4 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
117 4 11 12 1 1.2591e+02 5.3388e+02 ; C7 - C4 - C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
118 4 14 15 1 1.0862e+02 6.1003e+02 ; C7 - N8 - N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
119 4 16 5 1 1.2049e+02 5.5815e+02 ; C7 - N11 - C10
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
120 4 16 6 1 1.0424e+02 5.9664e+02 ; C7 - N11 - C12
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
121 5 15 14 1 1.0834e+02 6.1505e+02 ; C10 - N9 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
122 5 16 6 1 1.2160e+02 5.8576e+02 ; C10 - N11 - C12
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
123 6 7 8 1 1.2000e+02 5.4894e+02 ; C12 - C13 - C14
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
124 6 7 19 1 1.1896e+02 5.6149e+02 ; C12 - C13 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
125 6 17 10 1 1.8000e+02 4.7447e+02 ; C12 - C17 - C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
126 7 6 16 1 1.2120e+02 5.8576e+02 ; C13 - C12 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
127 7 6 17 1 1.2000e+02 5.4894e+02 ; C13 - C12 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
128 7 8 9 1 1.8000e+02 4.7447e+02 ; C13 - C14 - C15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
129 8 7 19 1 1.1875e+02 5.5274e+02 ; C14 - C13 - F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
130 8 9 10 1 1.8000e+02 5.3137e+02 ; C14 - C15 - C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
131 9 10 17 1 1.8000e+02 5.3137e+02 ; C15 - C16 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
132 11 3 20 1 1.2393e+02 5.7823e+02 ; C4 - C3 - O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
133 11 4 14 1 1.2198e+02 5.6568e+02 ; C4 - C7 - N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
134 11 4 16 1 1.2198e+02 5.6568e+02 ; C4 - C7 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
135 11 12 13 1 1.8000e+02 4.7447e+02 ; C4 - C5 - C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
136 13 1 21 1 1.2234e+02 5.8409e+02 ; C6 - C1 - O21
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
137 14 4 16 1 1.1390e+02 5.8576e+02 ; N8 - C7 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
138 15 5 16 1 1.1031e+02 6.1337e+02 ; N9 - C10 - N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
139 15 5 18 1 0.0000e+00 0.0000e+00 ; N9 - C10 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
140 16 5 18 1 0.0000e+00 0.0000e+00 ; N11 - C10 - S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
141 16 6 17 1 1.1687e+02 5.8241e+02 ; N11 - C12 - C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
142
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
143 [ dihedrals ] ; propers
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
144 ; for gromacs 4.5 or higher, using funct 9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
145 ; i j k l func phase kd pn
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
146 1 2 3 11 9 180.00 0.00000 2 ; C1- C2- C3- C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
147 1 2 3 20 9 180.00 0.00000 2 ; C1- C2- C3- O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
148 1 13 12 11 9 180.00 0.00000 2 ; C1- C6- C5- C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
149 2 1 13 12 9 180.00 0.00000 2 ; C2- C1- C6- C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
150 2 3 11 4 9 180.00 12.02900 2 ; C2- C3- C4- C7
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
151 2 3 11 12 9 180.00 12.02900 2 ; C2- C3- C4- C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
152 3 11 4 14 9 180.00 16.73600 2 ; C3- C4- C7- N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
153 3 11 4 16 9 180.00 16.73600 2 ; C3- C4- C7- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
154 3 11 12 13 9 180.00 0.00000 2 ; C3- C4- C5- C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
155 4 11 3 20 9 180.00 12.02900 2 ; C7- C4- C3- O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
156 4 11 12 13 9 180.00 0.00000 2 ; C7- C4- C5- C6
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
157 4 14 15 5 9 180.00 16.73600 2 ; C7- N8- N9- C10
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
158 4 16 5 15 9 180.00 6.06680 2 ; C7- N11- C10- N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
159 4 16 5 18 9 180.00 6.06680 2 ; C7- N11- C10- S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
160 4 16 6 7 9 180.00 7.74040 2 ; C7- N11- C12- C13
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
161 4 16 6 17 9 180.00 7.74040 2 ; C7- N11- C12- C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
162 5 16 4 11 9 180.00 7.11280 2 ; C10- N11- C7- C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
163 5 16 4 14 9 180.00 7.11280 2 ; C10- N11- C7- N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
164 5 16 6 7 9 180.00 7.74040 2 ; C10- N11- C12- C13
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
165 5 16 6 17 9 180.00 7.74040 2 ; C10- N11- C12- C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
166 6 7 8 9 9 180.00 0.00000 2 ; C12- C13- C14- C15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
167 6 16 4 11 9 180.00 7.11280 2 ; C12- N11- C7- C4
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
168 6 16 4 14 9 180.00 7.11280 2 ; C12- N11- C7- N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
169 6 16 5 15 9 180.00 6.06680 2 ; C12- N11- C10- N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
170 6 16 5 18 9 180.00 6.06680 2 ; C12- N11- C10- S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
171 6 17 10 9 9 180.00 0.00000 2 ; C12- C17- C16- C15
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
172 7 6 17 10 9 180.00 0.00000 2 ; C13- C12- C17- C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
173 7 8 9 10 9 180.00 0.00000 2 ; C13- C14- C15- C16
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
174 8 7 6 16 9 180.00 27.82360 2 ; C14- C13- C12- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
175 8 7 6 17 9 180.00 27.82360 2 ; C14- C13- C12- C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
176 8 9 10 17 9 180.00 0.00000 2 ; C14- C15- C16- C17
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
177 9 8 7 19 9 180.00 0.00000 2 ; C15- C14- C13- F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
178 10 17 6 16 9 180.00 0.00000 2 ; C16- C17- C12- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
179 11 4 14 15 9 180.00 41.84000 2 ; C4- C7- N8- N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
180 12 11 3 20 9 180.00 12.02900 2 ; C5- C4- C3- O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
181 12 11 4 14 9 180.00 16.73600 2 ; C5- C4- C7- N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
182 12 11 4 16 9 180.00 16.73600 2 ; C5- C4- C7- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
183 13 1 2 3 9 180.00 0.00000 2 ; C6- C1- C2- C3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
184 14 15 5 16 9 180.00 16.73600 2 ; N8- N9- C10- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
185 14 15 5 18 9 180.00 16.73600 2 ; N8- N9- C10- S18
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
186 15 14 4 16 9 180.00 41.84000 2 ; N9- N8- C7- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
187 16 6 7 19 9 180.00 27.82360 2 ; N11- C12- C13- F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
188 17 6 7 19 9 180.00 27.82360 2 ; C17- C12- C13- F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
189 21 1 2 3 9 180.00 0.00000 2 ; O21- C1- C2- C3
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
190 21 1 13 12 9 180.00 0.00000 2 ; O21- C1- C6- C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
191
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
192 [ dihedrals ] ; impropers
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
193 ; treated as propers in GROMACS to use correct AMBER analytical function
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
194 ; i j k l func phase kd pn
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
195 3 4 11 12 4 180.00 4.60240 2 ; C3- C7- C4- C5
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
196 5 4 16 6 4 180.00 4.60240 2 ; C10- C7- N11- C12
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
197 6 8 7 19 4 180.00 4.60240 2 ; C12- C14- C13- F19
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
198 7 17 6 16 4 180.00 4.60240 2 ; C13- C17- C12- N11
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
199 11 2 3 20 4 180.00 43.93200 2 ; C4- C2- C3- O20
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
200 11 16 4 14 4 180.00 4.60240 2 ; C4- N11- C7- N8
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
201 18 16 5 15 4 180.00 4.60240 2 ; S18- N11- C10- N9
42e4eda6eb5d "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
chemteam
parents:
diff changeset
202 21 1 13 2 4 180.00 43.93200 2 ; O21- C1- C6- C2