annotate test-data/check_info_structure.txt @ 4:018628703771 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:46:17 +0000
parents
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Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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4
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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1 :-) GROMACS - gmx check, 2022-conda_forge (-:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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2
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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3 Executable: /usr/local/bin.AVX2_256/gmx
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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4 Data prefix: /usr/local
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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6 Command line:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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7 gmx check -c ./struc.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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8
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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9 Checking coordinate file ./struc.gro
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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10 94 atoms in file
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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11 coordinates found
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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12 box found
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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13 velocities absent
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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14
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15 Checking for atoms closer than 0.8 and not between 0.4 and 0.7,
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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16 relative to sum of Van der Waals distance:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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17
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18 WARNING: Masses and atomic (Van der Waals) radii will be guessed
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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19 based on residue and atom names, since they could not be
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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20 definitively assigned from the information in your input
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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21 files. These guessed numbers might deviate from the mass
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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22 and radius of the atom type. Please check the output
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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23 files if necessary. Note, that this functionality may
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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24 be removed in a future GROMACS version. Please, consider
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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25 using another file format for your input.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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26
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27
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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28 WARNING: Masses and atomic (Van der Waals) radii will be guessed
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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29 based on residue and atom names, since they could not be
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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30 definitively assigned from the information in your input
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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31 files. These guessed numbers might deviate from the mass
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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32 and radius of the atom type. Please check the output
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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33 files if necessary. Note, that this functionality may
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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34 be removed in a future GROMACS version. Please, consider
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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35 using another file format for your input.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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36
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37 NOTE: From version 5.0 gmx check uses the Van der Waals radii
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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38 from the source below. This means the results may be different
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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39 compared to previous GROMACS versions.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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40
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41 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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42 A. Bondi
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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43 van der Waals Volumes and Radii
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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44 J. Phys. Chem. 68 (1964) pp. 441-451
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45 -------- -------- --- Thank You --- -------- --------
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46
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47
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48 atom# name residue r_vdw atom# name residue r_vdw distance
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50 1 N LYS 1 0.155 2 H1 LYS 1 0.12 0.1008
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51
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52 1 N LYS 1 0.155 3 H2 LYS 1 0.12 0.1012
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53
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54 1 N LYS 1 0.155 4 H3 LYS 1 0.12 0.1019
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55
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56 1 N LYS 1 0.155 6 HA LYS 1 0.12 0.2103
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58 1 N LYS 1 0.155 7 CB LYS 1 0.17 0.2447
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60 1 N LYS 1 0.155 23 C LYS 1 0.17 0.2437
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62 2 H1 LYS 1 0.12 5 CA LYS 1 0.17 0.205
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64 3 H2 LYS 1 0.12 5 CA LYS 1 0.17 0.204
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66 5 CA LYS 1 0.17 6 HA LYS 1 0.12 0.1093
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68 5 CA LYS 1 0.17 8 HB1 LYS 1 0.12 0.2166
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70 5 CA LYS 1 0.17 9 HB2 LYS 1 0.12 0.2169
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72 5 CA LYS 1 0.17 10 CG LYS 1 0.17 0.2598
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74 5 CA LYS 1 0.17 24 O LYS 1 0.152 0.235
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76 5 CA LYS 1 0.17 25 N VAL 2 0.155 0.2455
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78 6 HA LYS 1 0.12 7 CB LYS 1 0.17 0.2176
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80 6 HA LYS 1 0.12 23 C LYS 1 0.17 0.215
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82 7 CB LYS 1 0.17 8 HB1 LYS 1 0.12 0.1093
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84 7 CB LYS 1 0.17 9 HB2 LYS 1 0.12 0.1089
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86 7 CB LYS 1 0.17 11 HG1 LYS 1 0.12 0.2154
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87
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88 7 CB LYS 1 0.17 12 HG2 LYS 1 0.12 0.217
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89
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
90 7 CB LYS 1 0.17 13 CD LYS 1 0.17 0.252
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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91
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
92 7 CB LYS 1 0.17 23 C LYS 1 0.17 0.2504
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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93
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
94 8 HB1 LYS 1 0.12 9 HB2 LYS 1 0.12 0.1744
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
95
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
96 8 HB1 LYS 1 0.12 10 CG LYS 1 0.17 0.2149
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
97
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
98 9 HB2 LYS 1 0.12 10 CG LYS 1 0.17 0.2132
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
99
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
100 10
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
101 10 CG LYS 1 0.17 11 HG1 LYS 1 0.12 0.1093
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
102
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
103 10 CG LYS 1 0.17 12 HG2 LYS 1 0.12 0.1094
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
105 10 CG LYS 1 0.17 14 HD1 LYS 1 0.12 0.2135
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
106
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
107 10 CG LYS 1 0.17 15 HD2 LYS 1 0.12 0.2152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
108
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
109 10 CG LYS 1 0.17 16 CE LYS 1 0.17 0.251
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
110
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
111 11 HG1 LYS 1 0.12 12 HG2 LYS 1 0.12 0.1752
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
112
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
113 11 HG1 LYS 1 0.12 13 CD LYS 1 0.17 0.2145
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
114
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
115 12 HG2 LYS 1 0.12 13 CD LYS 1 0.17 0.2141
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
116
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
117 13 CD LYS 1 0.17 14 HD1 LYS 1 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
118
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
119 13 CD LYS 1 0.17 15 HD2 LYS 1 0.12 0.1097
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
120
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
121 13 CD LYS 1 0.17 17 HE1 LYS 1 0.12 0.2158
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
122
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
123 13 CD LYS 1 0.17 18 HE2 LYS 1 0.12 0.2161
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
124
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
125 13 CD LYS 1 0.17 19 NZ LYS 1 0.155 0.2464
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
126
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
127 14 HD1 LYS 1 0.12 15 HD2 LYS 1 0.12 0.1756
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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128
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
129 14 HD1 LYS 1 0.12 16 CE LYS 1 0.17 0.2168
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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130
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
131 15 HD2 LYS 1 0.12 16 CE LYS 1 0.17 0.2152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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132
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
133 16 CE LYS 1 0.17 17 HE1 LYS 1 0.12 0.1087
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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134
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
135 16 CE LYS 1 0.17 18 HE2 LYS 1 0.12 0.1097
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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136
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
137 16 CE LYS 1 0.17 20 HZ1 LYS 1 0.12 0.205
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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138
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
139 16 CE LYS 1 0.17 21 HZ2 LYS 1 0.12 0.2042
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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140
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
141 16 CE LYS 1 0.17 22 HZ3 LYS 1 0.12 0.2043
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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142
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
143 17 HE1 LYS 1 0.12 18 HE2 LYS 1 0.12 0.1752
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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144
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
145 17 HE1 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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146
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
147 18 HE2 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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148
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
149 19 NZ LYS 1 0.155 20 HZ1 LYS 1 0.12 0.1013
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
150
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
151 19 NZ LYS 1 0.155 21 HZ2 LYS 1 0.12 0.1007
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
153 19 NZ LYS 1 0.155 22 HZ3 LYS 1 0.12 0.1008
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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154
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
155 20
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
156 23 C LYS 1 0.17 24 O LYS 1 0.152 0.1227
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
157
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
158 23 C LYS 1 0.17 26 H VAL 2 0.12 0.2057
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
159
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
160 23 C LYS 1 0.17 27 CA VAL 2 0.17 0.2452
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
161
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
162 24 O LYS 1 0.152 25 N VAL 2 0.155 0.2265
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
163
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
164 25 N VAL 2 0.155 26 H VAL 2 0.12 0.1012
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
165
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
166 25 N VAL 2 0.155 28 HA VAL 2 0.12 0.212
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
167
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
168 25 N VAL 2 0.155 29 CB VAL 2 0.17 0.2483
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
169
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
170 25 N VAL 2 0.155 39 C VAL 2 0.17 0.2402
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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171
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
172 26 H VAL 2 0.12 27 CA VAL 2 0.17 0.2099
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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173
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
174 27 CA VAL 2 0.17 28 HA VAL 2 0.12 0.1087
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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175
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
176 27 CA VAL 2 0.17 30 HB VAL 2 0.12 0.2176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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177
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
178 27 CA VAL 2 0.17 31 CG1 VAL 2 0.17 0.2542
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
180 27 CA VAL 2 0.17 35 CG2 VAL 2 0.17 0.2536
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
181
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
182 27 CA VAL 2 0.17 40 O VAL 2 0.152 0.2414
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
183
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
184 27 CA VAL 2 0.17 41 N PHE 3 0.155 0.2429
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
185
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
186 28 HA VAL 2 0.12 29 CB VAL 2 0.17 0.2139
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
187
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
188 28 HA VAL 2 0.12 39 C VAL 2 0.17 0.2153
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
189
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
190 29 CB VAL 2 0.17 30 HB VAL 2 0.12 0.1099
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
191
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
192 29 CB VAL 2 0.17 32 HG11 VAL 2 0.12 0.2179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
193
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
194 29 CB VAL 2 0.17 33 HG12 VAL 2 0.12 0.2189
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
195
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
196 29 CB VAL 2 0.17 34 HG13 VAL 2 0.12 0.2179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
197
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
198 29 CB VAL 2 0.17 36 HG21 VAL 2 0.12 0.2167
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
199
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
200 29 CB VAL 2 0.17 37 HG22 VAL 2 0.12 0.2176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
201
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
202 29 CB VAL 2 0.17 38 HG23 VAL 2 0.12 0.2192
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
203
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
204 29 CB VAL 2 0.17 39 C VAL 2 0.17 0.2543
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
205
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
206 30
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
207 30 HB VAL 2 0.12 31 CG1 VAL 2 0.17 0.215
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
208
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
209 30 HB VAL 2 0.12 35 CG2 VAL 2 0.17 0.2146
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
210
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
211 31 CG1 VAL 2 0.17 32 HG11 VAL 2 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
212
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
213 31 CG1 VAL 2 0.17 33 HG12 VAL 2 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
214
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
215 31 CG1 VAL 2 0.17 34 HG13 VAL 2 0.12 0.1094
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
216
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
217 31 CG1 VAL 2 0.17 35 CG2 VAL 2 0.17 0.2487
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
218
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
219 32 HG11 VAL 2 0.12 33 HG12 VAL 2 0.12 0.1757
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
220
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
221 32 HG11 VAL 2 0.12 34 HG13 VAL 2 0.12 0.1765
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
222
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
223 33 HG12 VAL 2 0.12 34 HG13 VAL 2 0.12 0.1761
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
224
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
225 35 CG2 VAL 2 0.17 36 HG21 VAL 2 0.12 0.1084
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
226
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
227 35 CG2 VAL 2 0.17 37 HG22 VAL 2 0.12 0.1092
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
228
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
229 35 CG2 VAL 2 0.17 38 HG23 VAL 2 0.12 0.1092
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
230
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
231 36 HG21 VAL 2 0.12 37 HG22 VAL 2 0.12 0.176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
232
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
233 36 HG21 VAL 2 0.12 38 HG23 VAL 2 0.12 0.1755
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
234
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
235 37 HG22 VAL 2 0.12 38 HG23 VAL 2 0.12 0.1767
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
236
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
237 39 C VAL 2 0.17 40 O VAL 2 0.152 0.1239
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
238
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
239 39 C VAL 2 0.17 43 CA PHE 3 0.17 0.2449
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
240
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
241 40
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
242 40 O VAL 2 0.152 41 N PHE 3 0.155 0.226
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
243
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
244 41 N PHE 3 0.155 42 H PHE 3 0.12 0.1006
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
245
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
246 41 N PHE 3 0.155 44 HA PHE 3 0.12 0.2084
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
247
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
248 41 N PHE 3 0.155 45 CB PHE 3 0.17 0.2467
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
249
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
250 41 N PHE 3 0.155 59 C PHE 3 0.17 0.2453
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
251
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
252 42 H PHE 3 0.12 43 CA PHE 3 0.17 0.2117
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
253
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
254 43 CA PHE 3 0.17 44 HA PHE 3 0.12 0.109
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
255
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
256 43 CA PHE 3 0.17 46 HB1 PHE 3 0.12 0.2198
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
257
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
258 43 CA PHE 3 0.17 47 HB2 PHE 3 0.12 0.2178
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
259
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
260 43 CA PHE 3 0.17 48 CG PHE 3 0.17 0.2554
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
261
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
262 43 CA PHE 3 0.17 60 O PHE 3 0.152 0.2405
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
263
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
264 43 CA PHE 3 0.17 61 N GLY 4 0.155 0.2431
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
265
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
266 44 HA PHE 3 0.12 45 CB PHE 3 0.17 0.2178
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
267
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
268 44 HA PHE 3 0.12 59 C PHE 3 0.17 0.2144
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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269
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270 45 CB PHE 3 0.17 46 HB1 PHE 3 0.12 0.109
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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272 45 CB PHE 3 0.17 47 HB2 PHE 3 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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274 45 CB PHE 3 0.17 49 CD1 PHE 3 0.17 0.2542
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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276 45 CB PHE 3 0.17 51 CD2 PHE 3 0.17 0.2528
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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278 45 CB PHE 3 0.17 59 C PHE 3 0.17 0.2487
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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280 46 HB1 PHE 3 0.12 47 HB2 PHE 3 0.12 0.1734
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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282 46 HB1 PHE 3 0.12 48 CG PHE 3 0.17 0.2139
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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284 47 HB2 PHE 3 0.12 48 CG PHE 3 0.17 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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286 48 CG PHE 3 0.17 50 HD1 PHE 3 0.12 0.2158
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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288 48 CG PHE 3 0.17 52 HD2 PHE 3 0.12 0.2172
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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290 48 CG PHE 3 0.17 53 CE1 PHE 3 0.17 0.2437
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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292 48 CG PHE 3 0.17 55 CE2 PHE 3 0.17 0.2448
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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294 49 CD1 PHE 3 0.17 50 HD1 PHE 3 0.12 0.1082
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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296 49 CD1 PHE 3 0.17 51 CD2 PHE 3 0.17 0.244
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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298 49 CD1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.2153
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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300 49 CD1 PHE 3 0.17 57 CZ PHE 3 0.17 0.2436
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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303 50 HD1 PHE 3 0.12 53 CE1 PHE 3 0.17 0.2161
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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305 51 CD2 PHE 3 0.17 52 HD2 PHE 3 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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307 51 CD2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.2157
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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309 51 CD2 PHE 3 0.17 57 CZ PHE 3 0.17 0.2439
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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311 52 HD2 PHE 3 0.12 55 CE2 PHE 3 0.17 0.2171
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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313 53 CE1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.108
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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315 53 CE1 PHE 3 0.17 55 CE2 PHE 3 0.17 0.2446
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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317 53 CE1 PHE 3 0.17 58 HZ PHE 3 0.12 0.216
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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319 54 HE1 PHE 3 0.12 57 CZ PHE 3 0.17 0.2166
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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321 55 CE2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.1079
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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323 55 CE2 PHE 3 0.17 58 HZ PHE 3 0.12 0.2152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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325 56 HE2 PHE 3 0.12 57 CZ PHE 3 0.17 0.2174
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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327 57 CZ PHE 3 0.17 58 HZ PHE 3 0.12 0.1074
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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329 59 C PHE 3 0.17 60 O PHE 3 0.152 0.1233
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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331 59 C PHE 3 0.17 63 CA GLY 4 0.17 0.2439
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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334 60 O PHE 3 0.152 61 N GLY 4 0.155 0.2261
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
parents:
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336 61 N GLY 4 0.155 62 H GLY 4 0.12 0.1014
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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338 61 N GLY 4 0.155 64 HA1 GLY 4 0.12 0.2097
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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340 61 N GLY 4 0.155 65 HA2 GLY 4 0.12 0.208
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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342 61 N GLY 4 0.155 66 C GLY 4 0.17 0.2418
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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344 62 H GLY 4 0.12 63 CA GLY 4 0.17 0.2113
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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346 63 CA GLY 4 0.17 64 HA1 GLY 4 0.12 0.109
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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348 63 CA GLY 4 0.17 65 HA2 GLY 4 0.12 0.1096
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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350 63 CA GLY 4 0.17 67 O GLY 4 0.152 0.2357
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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352 63 CA GLY 4 0.17 68 N ARG 5 0.155 0.2453
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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354 64 HA1 GLY 4 0.12 65 HA2 GLY 4 0.12 0.1769
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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chemteam
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356 64 HA1 GLY 4 0.12 66 C GLY 4 0.17 0.2199
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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358 65 HA2 GLY 4 0.12 66 C GLY 4 0.17 0.214
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
360 66 C GLY 4 0.17 67 O GLY 4 0.152 0.1224
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
362 66 C GLY 4 0.17 70 CA ARG 5 0.17 0.2528
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
364 67 O GLY 4 0.152 68 N ARG 5 0.155 0.2269
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
366 68 N ARG 5 0.155 69 H ARG 5 0.12 0.1006
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
368 68 N ARG 5 0.155 71 HA ARG 5 0.12 0.2006
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
370 68 N ARG 5 0.155 72 CB ARG 5 0.17 0.2455
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
372 69 H ARG 5 0.12 70 CA ARG 5 0.17 0.2121
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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374 70
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
375 70 CA ARG 5 0.17 71 HA ARG 5 0.12 0.1085
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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376
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
377 70 CA ARG 5 0.17 73 HB1 ARG 5 0.12 0.217
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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378
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
379 70 CA ARG 5 0.17 74 HB2 ARG 5 0.12 0.2158
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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380
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
381 70 CA ARG 5 0.17 75 CG ARG 5 0.17 0.2571
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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382
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
383 70 CA ARG 5 0.17 91 O1 ARG 5 0.152 0.2432
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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384
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
385 70 CA ARG 5 0.17 92 O2 ARG 5 0.152 0.2442
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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386
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
387 71 HA ARG 5 0.12 72 CB ARG 5 0.17 0.2124
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
389 71 HA ARG 5 0.12 90 C ARG 5 0.17 0.2062
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
391 72 CB ARG 5 0.17 73 HB1 ARG 5 0.12 0.1104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
393 72 CB ARG 5 0.17 74 HB2 ARG 5 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
395 72 CB ARG 5 0.17 76 HG1 ARG 5 0.12 0.2188
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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396
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
397 72 CB ARG 5 0.17 77 HG2 ARG 5 0.12 0.2156
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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398
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
399 72 CB ARG 5 0.17 78 CD ARG 5 0.17 0.2564
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
401 72 CB ARG 5 0.17 90 C ARG 5 0.17 0.2656
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
403 73 HB1 ARG 5 0.12 74 HB2 ARG 5 0.12 0.1759
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
405 73 HB1 ARG 5 0.12 75 CG ARG 5 0.17 0.2148
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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406
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
407 74 HB2 ARG 5 0.12 75 CG ARG 5 0.17 0.217
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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408
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
409 75 CG ARG 5 0.17 76 HG1 ARG 5 0.12 0.1079
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
411 75 CG ARG 5 0.17 77 HG2 ARG 5 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
413 75 CG ARG 5 0.17 79 HD1 ARG 5 0.12 0.2096
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
415 75 CG ARG 5 0.17 80 HD2 ARG 5 0.12 0.2119
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
417 75 CG ARG 5 0.17 81 NE ARG 5 0.155 0.2454
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
419 76 HG1 ARG 5 0.12 77 HG2 ARG 5 0.12 0.1745
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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420
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
421 77 HG2 ARG 5 0.12 78 CD ARG 5 0.17 0.2156
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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422
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
423 78 CD ARG 5 0.17 79 HD1 ARG 5 0.12 0.1082
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
425 78 CD ARG 5 0.17 80 HD2 ARG 5 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
427 78 CD ARG 5 0.17 82 HE ARG 5 0.12 0.2079
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
429 78 CD ARG 5 0.17 83 CZ ARG 5 0.17 0.2528
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
431 79 HD1 ARG 5 0.12 80 HD2 ARG 5 0.12 0.177
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
433 79 HD1 ARG 5 0.12 81 NE ARG 5 0.155 0.2117
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
435 80
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
436 80 HD2 ARG 5 0.12 81 NE ARG 5 0.155 0.211
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
438 81 NE ARG 5 0.155 82 HE ARG 5 0.12 0.1011
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
440 81 NE ARG 5 0.155 84 NH1 ARG 5 0.155 0.2347
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
442 81 NE ARG 5 0.155 87 NH2 ARG 5 0.155 0.2296
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
444 82 HE ARG 5 0.12 83 CZ ARG 5 0.17 0.2053
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
446 83 CZ ARG 5 0.17 85 HH11 ARG 5 0.12 0.2047
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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447
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
448 83 CZ ARG 5 0.17 86 HH12 ARG 5 0.12 0.2067
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
449
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
450 83 CZ ARG 5 0.17 88 HH21 ARG 5 0.12 0.204
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
451
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
452 83 CZ ARG 5 0.17 89 HH22 ARG 5 0.12 0.2059
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
453
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
454 84 NH1 ARG 5 0.155 85 HH11 ARG 5 0.12 0.1019
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
455
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
456 84 NH1 ARG 5 0.155 86 HH12 ARG 5 0.12 0.1006
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
457
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
458 84 NH1 ARG 5 0.155 87 NH2 ARG 5 0.155 0.231
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
459
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
460 85 HH11 ARG 5 0.12 86 HH12 ARG 5 0.12 0.1717
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
461
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
462 87 NH2 ARG 5 0.155 88 HH21 ARG 5 0.12 0.1001
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
463
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
464 87 NH2 ARG 5 0.155 89 HH22 ARG 5 0.12 0.1018
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
465
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
466 88 HH21 ARG 5 0.12 89 HH22 ARG 5 0.12 0.1722
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
467
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
468 90
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
469 90 C ARG 5 0.17 91 O1 ARG 5 0.152 0.125
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
470
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
471 90 C ARG 5 0.17 92 O2 ARG 5 0.152 0.1236
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
472
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
473 91 O1 ARG 5 0.152 92 O2 ARG 5 0.152 0.217
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
474
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
475
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
476 no atoms found outside box
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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477
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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478
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
479 GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
480