Mercurial > repos > chemteam > gmx_setup

annotate test-data/check_info_structure.txt @ 22:070e3ecc3fda draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author chemteam
date Mon, 24 Oct 2022 22:31:49 +0000
parents ea2287ee360b
children
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ea2287ee360b 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 (-:
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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2
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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6 Command line:
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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8
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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11 coordinates found
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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12 box found
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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13 velocities absent
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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14
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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15 Checking for atoms closer than 0.8 and not between 0.4 and 0.7,
ea2287ee360b 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:
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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17
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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18 WARNING: Masses and atomic (Van der Waals) radii will be guessed
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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25 using another file format for your input.
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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30 definitively assigned from the information in your input
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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31 files. These guessed numbers might deviate from the mass
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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32 and radius of the atom type. Please check the output
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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34 be removed in a future GROMACS version. Please, consider
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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35 using another file format for your input.
ea2287ee360b 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
ea2287ee360b 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
ea2287ee360b 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.
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40
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41 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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42 A. Bondi
ea2287ee360b 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
ea2287ee360b 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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54 1 N LYS 1 0.155 4 H3 LYS 1 0.12 0.1019
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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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81
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82 7 CB LYS 1 0.17 8 HB1 LYS 1 0.12 0.1093
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83
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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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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89
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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91
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chemteam
parents:
diff changeset
92 7 CB LYS 1 0.17 23 C LYS 1 0.17 0.2504
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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93
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chemteam
parents:
diff changeset
94 8 HB1 LYS 1 0.12 9 HB2 LYS 1 0.12 0.1744
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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95
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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97
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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99
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chemteam
parents:
diff changeset
100 10
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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102
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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104
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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106
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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108
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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110
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chemteam
parents:
diff changeset
111 11 HG1 LYS 1 0.12 12 HG2 LYS 1 0.12 0.1752
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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112
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chemteam
parents:
diff changeset
113 11 HG1 LYS 1 0.12 13 CD LYS 1 0.17 0.2145
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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114
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chemteam
parents:
diff changeset
115 12 HG2 LYS 1 0.12 13 CD LYS 1 0.17 0.2141
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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116
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chemteam
parents:
diff changeset
117 13 CD LYS 1 0.17 14 HD1 LYS 1 0.12 0.1091
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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118
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chemteam
parents:
diff changeset
119 13 CD LYS 1 0.17 15 HD2 LYS 1 0.12 0.1097
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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120
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chemteam
parents:
diff changeset
121 13 CD LYS 1 0.17 17 HE1 LYS 1 0.12 0.2158
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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122
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chemteam
parents:
diff changeset
123 13 CD LYS 1 0.17 18 HE2 LYS 1 0.12 0.2161
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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124
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chemteam
parents:
diff changeset
125 13 CD LYS 1 0.17 19 NZ LYS 1 0.155 0.2464
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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126
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chemteam
parents:
diff changeset
127 14 HD1 LYS 1 0.12 15 HD2 LYS 1 0.12 0.1756
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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128
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chemteam
parents:
diff changeset
129 14 HD1 LYS 1 0.12 16 CE LYS 1 0.17 0.2168
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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130
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chemteam
parents:
diff changeset
131 15 HD2 LYS 1 0.12 16 CE LYS 1 0.17 0.2152
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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132
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chemteam
parents:
diff changeset
133 16 CE LYS 1 0.17 17 HE1 LYS 1 0.12 0.1087
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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134
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chemteam
parents:
diff changeset
135 16 CE LYS 1 0.17 18 HE2 LYS 1 0.12 0.1097
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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136
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chemteam
parents:
diff changeset
137 16 CE LYS 1 0.17 20 HZ1 LYS 1 0.12 0.205
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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138
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chemteam
parents:
diff changeset
139 16 CE LYS 1 0.17 21 HZ2 LYS 1 0.12 0.2042
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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140
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chemteam
parents:
diff changeset
141 16 CE LYS 1 0.17 22 HZ3 LYS 1 0.12 0.2043
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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142
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chemteam
parents:
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143 17 HE1 LYS 1 0.12 18 HE2 LYS 1 0.12 0.1752
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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144
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chemteam
parents:
diff changeset
145 17 HE1 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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146
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chemteam
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147 18 HE2 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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148
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chemteam
parents:
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149 19 NZ LYS 1 0.155 20 HZ1 LYS 1 0.12 0.1013
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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150
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chemteam
parents:
diff changeset
151 19 NZ LYS 1 0.155 21 HZ2 LYS 1 0.12 0.1007
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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152
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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154
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
155 20
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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157
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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159
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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161
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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163
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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165
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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167
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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169
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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171
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chemteam
parents:
diff changeset
172 26 H VAL 2 0.12 27 CA VAL 2 0.17 0.2099
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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173
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chemteam
parents:
diff changeset
174 27 CA VAL 2 0.17 28 HA VAL 2 0.12 0.1087
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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175
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chemteam
parents:
diff changeset
176 27 CA VAL 2 0.17 30 HB VAL 2 0.12 0.2176
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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177
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chemteam
parents:
diff changeset
178 27 CA VAL 2 0.17 31 CG1 VAL 2 0.17 0.2542
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
179
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
181
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
183
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
185
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
187
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
189
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
191
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
193
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
195
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
197
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
199
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
201
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
203
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
205
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
206 30
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
208
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
210
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
212
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
214
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
216
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
218
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
220
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
222
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
224
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
226
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
228
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
230
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
232
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
234
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
236
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
238
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
240
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
241 40
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
243
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
245
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
247
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
249
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
251
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
253
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
255
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
257
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
259
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
261
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
263
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
265
ea2287ee360b 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
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
267
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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268 44 HA PHE 3 0.12 59 C PHE 3 0.17 0.2144
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270 45 CB PHE 3 0.17 46 HB1 PHE 3 0.12 0.109
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272 45 CB PHE 3 0.17 47 HB2 PHE 3 0.12 0.1089
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274 45 CB PHE 3 0.17 49 CD1 PHE 3 0.17 0.2542
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276 45 CB PHE 3 0.17 51 CD2 PHE 3 0.17 0.2528
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278 45 CB PHE 3 0.17 59 C PHE 3 0.17 0.2487
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280 46 HB1 PHE 3 0.12 47 HB2 PHE 3 0.12 0.1734
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282 46 HB1 PHE 3 0.12 48 CG PHE 3 0.17 0.2139
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284 47 HB2 PHE 3 0.12 48 CG PHE 3 0.17 0.2104
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286 48 CG PHE 3 0.17 50 HD1 PHE 3 0.12 0.2158
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288 48 CG PHE 3 0.17 52 HD2 PHE 3 0.12 0.2172
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290 48 CG PHE 3 0.17 53 CE1 PHE 3 0.17 0.2437
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292 48 CG PHE 3 0.17 55 CE2 PHE 3 0.17 0.2448
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294 49 CD1 PHE 3 0.17 50 HD1 PHE 3 0.12 0.1082
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296 49 CD1 PHE 3 0.17 51 CD2 PHE 3 0.17 0.244
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298 49 CD1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.2153
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300 49 CD1 PHE 3 0.17 57 CZ PHE 3 0.17 0.2436
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303 50 HD1 PHE 3 0.12 53 CE1 PHE 3 0.17 0.2161
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305 51 CD2 PHE 3 0.17 52 HD2 PHE 3 0.12 0.1089
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307 51 CD2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.2157
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309 51 CD2 PHE 3 0.17 57 CZ PHE 3 0.17 0.2439
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311 52 HD2 PHE 3 0.12 55 CE2 PHE 3 0.17 0.2171
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313 53 CE1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.108
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315 53 CE1 PHE 3 0.17 55 CE2 PHE 3 0.17 0.2446
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317 53 CE1 PHE 3 0.17 58 HZ PHE 3 0.12 0.216
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319 54 HE1 PHE 3 0.12 57 CZ PHE 3 0.17 0.2166
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321 55 CE2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.1079
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323 55 CE2 PHE 3 0.17 58 HZ PHE 3 0.12 0.2152
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325 56 HE2 PHE 3 0.12 57 CZ PHE 3 0.17 0.2174
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327 57 CZ PHE 3 0.17 58 HZ PHE 3 0.12 0.1074
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329 59 C PHE 3 0.17 60 O PHE 3 0.152 0.1233
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331 59 C PHE 3 0.17 63 CA GLY 4 0.17 0.2439
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334 60 O PHE 3 0.152 61 N GLY 4 0.155 0.2261
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336 61 N GLY 4 0.155 62 H GLY 4 0.12 0.1014
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338 61 N GLY 4 0.155 64 HA1 GLY 4 0.12 0.2097
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340 61 N GLY 4 0.155 65 HA2 GLY 4 0.12 0.208
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342 61 N GLY 4 0.155 66 C GLY 4 0.17 0.2418
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344 62 H GLY 4 0.12 63 CA GLY 4 0.17 0.2113
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346 63 CA GLY 4 0.17 64 HA1 GLY 4 0.12 0.109
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348 63 CA GLY 4 0.17 65 HA2 GLY 4 0.12 0.1096
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350 63 CA GLY 4 0.17 67 O GLY 4 0.152 0.2357
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352 63 CA GLY 4 0.17 68 N ARG 5 0.155 0.2453
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354 64 HA1 GLY 4 0.12 65 HA2 GLY 4 0.12 0.1769
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356 64 HA1 GLY 4 0.12 66 C GLY 4 0.17 0.2199
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chemteam
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358 65 HA2 GLY 4 0.12 66 C GLY 4 0.17 0.214
ea2287ee360b 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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360 66 C GLY 4 0.17 67 O GLY 4 0.152 0.1224
ea2287ee360b 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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362 66 C GLY 4 0.17 70 CA ARG 5 0.17 0.2528
ea2287ee360b 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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364 67 O GLY 4 0.152 68 N ARG 5 0.155 0.2269
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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366 68 N ARG 5 0.155 69 H ARG 5 0.12 0.1006
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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ea2287ee360b 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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chemteam
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chemteam
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ea2287ee360b 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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chemteam
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chemteam
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chemteam
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chemteam
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ea2287ee360b 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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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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chemteam
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chemteam
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chemteam
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b 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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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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446 83 CZ ARG 5 0.17 85 HH11 ARG 5 0.12 0.2047
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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447
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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448 83 CZ ARG 5 0.17 86 HH12 ARG 5 0.12 0.2067
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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449
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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450 83 CZ ARG 5 0.17 88 HH21 ARG 5 0.12 0.204
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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451
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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452 83 CZ ARG 5 0.17 89 HH22 ARG 5 0.12 0.2059
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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453
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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454 84 NH1 ARG 5 0.155 85 HH11 ARG 5 0.12 0.1019
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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455
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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456 84 NH1 ARG 5 0.155 86 HH12 ARG 5 0.12 0.1006
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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457
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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458 84 NH1 ARG 5 0.155 87 NH2 ARG 5 0.155 0.231
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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459
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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460 85 HH11 ARG 5 0.12 86 HH12 ARG 5 0.12 0.1717
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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461
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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462 87 NH2 ARG 5 0.155 88 HH21 ARG 5 0.12 0.1001
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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463
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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464 87 NH2 ARG 5 0.155 89 HH22 ARG 5 0.12 0.1018
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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465
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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466 88 HH21 ARG 5 0.12 89 HH22 ARG 5 0.12 0.1722
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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467
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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468 90
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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469 90 C ARG 5 0.17 91 O1 ARG 5 0.152 0.125
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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471 90 C ARG 5 0.17 92 O2 ARG 5 0.152 0.1236
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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472
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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473 91 O1 ARG 5 0.152 92 O2 ARG 5 0.152 0.217
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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474
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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475
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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476 no atoms found outside box
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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477
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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479 GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
ea2287ee360b planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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480