Mercurial > repos > chemteam > gmx_em

annotate test-data/check_info_structure.txt @ 21:9660b2c5fdda draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:50:40 +0000
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21
9660b2c5fdda 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 (-:
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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2
9660b2c5fdda 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
9660b2c5fdda 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
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5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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6 Command line:
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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8
9660b2c5fdda 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
9660b2c5fdda 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
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11 coordinates found
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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12 box found
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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13 velocities absent
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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14
9660b2c5fdda 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,
9660b2c5fdda 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:
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17
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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.
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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26
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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27
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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.
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36
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37 NOTE: From version 5.0 gmx check uses the Van der Waals radii
9660b2c5fdda 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
9660b2c5fdda 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 ++++
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42 A. Bondi
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43 van der Waals Volumes and Radii
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44 J. Phys. Chem. 68 (1964) pp. 441-451
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45 -------- -------- --- Thank You --- -------- --------
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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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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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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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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87
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
88 7 CB LYS 1 0.17 12 HG2 LYS 1 0.12 0.217
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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89
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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90 7 CB LYS 1 0.17 13 CD LYS 1 0.17 0.252
9660b2c5fdda 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:
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92 7 CB LYS 1 0.17 23 C LYS 1 0.17 0.2504
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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93
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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94 8 HB1 LYS 1 0.12 9 HB2 LYS 1 0.12 0.1744
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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95
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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97
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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99
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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100 10
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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101 10 CG LYS 1 0.17 11 HG1 LYS 1 0.12 0.1093
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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102
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chemteam
parents:
diff changeset
103 10 CG LYS 1 0.17 12 HG2 LYS 1 0.12 0.1094
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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104
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chemteam
parents:
diff changeset
105 10 CG LYS 1 0.17 14 HD1 LYS 1 0.12 0.2135
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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106
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chemteam
parents:
diff changeset
107 10 CG LYS 1 0.17 15 HD2 LYS 1 0.12 0.2152
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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108
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chemteam
parents:
diff changeset
109 10 CG LYS 1 0.17 16 CE LYS 1 0.17 0.251
9660b2c5fdda 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:
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111 11 HG1 LYS 1 0.12 12 HG2 LYS 1 0.12 0.1752
9660b2c5fdda 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:
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113 11 HG1 LYS 1 0.12 13 CD LYS 1 0.17 0.2145
9660b2c5fdda 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
9660b2c5fdda 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:
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117 13 CD LYS 1 0.17 14 HD1 LYS 1 0.12 0.1091
9660b2c5fdda 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:
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119 13 CD LYS 1 0.17 15 HD2 LYS 1 0.12 0.1097
9660b2c5fdda 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:
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121 13 CD LYS 1 0.17 17 HE1 LYS 1 0.12 0.2158
9660b2c5fdda 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:
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123 13 CD LYS 1 0.17 18 HE2 LYS 1 0.12 0.2161
9660b2c5fdda 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
9660b2c5fdda 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
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127 14 HD1 LYS 1 0.12 15 HD2 LYS 1 0.12 0.1756
9660b2c5fdda 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
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129 14 HD1 LYS 1 0.12 16 CE LYS 1 0.17 0.2168
9660b2c5fdda 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
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131 15 HD2 LYS 1 0.12 16 CE LYS 1 0.17 0.2152
9660b2c5fdda 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
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133 16 CE LYS 1 0.17 17 HE1 LYS 1 0.12 0.1087
9660b2c5fdda 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
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135 16 CE LYS 1 0.17 18 HE2 LYS 1 0.12 0.1097
9660b2c5fdda 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:
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137 16 CE LYS 1 0.17 20 HZ1 LYS 1 0.12 0.205
9660b2c5fdda 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
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139 16 CE LYS 1 0.17 21 HZ2 LYS 1 0.12 0.2042
9660b2c5fdda 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
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141 16 CE LYS 1 0.17 22 HZ3 LYS 1 0.12 0.2043
9660b2c5fdda 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
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143 17 HE1 LYS 1 0.12 18 HE2 LYS 1 0.12 0.1752
9660b2c5fdda 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
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145 17 HE1 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
9660b2c5fdda 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
9660b2c5fdda 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
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149 19 NZ LYS 1 0.155 20 HZ1 LYS 1 0.12 0.1013
9660b2c5fdda 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:
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151 19 NZ LYS 1 0.155 21 HZ2 LYS 1 0.12 0.1007
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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152
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chemteam
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diff changeset
153 19 NZ LYS 1 0.155 22 HZ3 LYS 1 0.12 0.1008
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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154
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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155 20
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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156 23 C LYS 1 0.17 24 O LYS 1 0.152 0.1227
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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157
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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159
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
160 23 C LYS 1 0.17 27 CA VAL 2 0.17 0.2452
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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161
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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diff changeset
162 24 O LYS 1 0.152 25 N VAL 2 0.155 0.2265
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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163
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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165
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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167
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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168 25 N VAL 2 0.155 29 CB VAL 2 0.17 0.2483
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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169
9660b2c5fdda 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
9660b2c5fdda 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:
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172 26 H VAL 2 0.12 27 CA VAL 2 0.17 0.2099
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
175
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
177
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
179
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
181
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
183
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
185
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
187
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
189
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
191
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
193
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
195
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
197
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
199
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
201
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
203
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
205
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
206 30
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
208
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
210
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
212
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
214
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
216
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
218
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
220
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
222
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
224
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
226
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
228
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
230
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
232
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
234
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
236
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
238
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
240
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
241 40
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
243
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
245
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
247
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
249
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
251
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
253
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
255
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
257
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
259
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
261
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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262 43 CA PHE 3 0.17 60 O PHE 3 0.152 0.2405
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264 43 CA PHE 3 0.17 61 N GLY 4 0.155 0.2431
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266 44 HA PHE 3 0.12 45 CB PHE 3 0.17 0.2178
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268 44 HA PHE 3 0.12 59 C PHE 3 0.17 0.2144
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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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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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307 51 CD2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.2157
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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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chemteam
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350 63 CA GLY 4 0.17 67 O GLY 4 0.152 0.2357
9660b2c5fdda 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
9660b2c5fdda 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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354 64 HA1 GLY 4 0.12 65 HA2 GLY 4 0.12 0.1769
9660b2c5fdda 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
9660b2c5fdda 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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358 65 HA2 GLY 4 0.12 66 C GLY 4 0.17 0.214
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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368 68 N ARG 5 0.155 71 HA ARG 5 0.12 0.2006
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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370 68 N ARG 5 0.155 72 CB ARG 5 0.17 0.2455
9660b2c5fdda 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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372 69 H ARG 5 0.12 70 CA ARG 5 0.17 0.2121
9660b2c5fdda 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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375 70 CA ARG 5 0.17 71 HA ARG 5 0.12 0.1085
9660b2c5fdda 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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377 70 CA ARG 5 0.17 73 HB1 ARG 5 0.12 0.217
9660b2c5fdda 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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379 70 CA ARG 5 0.17 74 HB2 ARG 5 0.12 0.2158
9660b2c5fdda 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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381 70 CA ARG 5 0.17 75 CG ARG 5 0.17 0.2571
9660b2c5fdda 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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383 70 CA ARG 5 0.17 91 O1 ARG 5 0.152 0.2432
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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385 70 CA ARG 5 0.17 92 O2 ARG 5 0.152 0.2442
9660b2c5fdda 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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387 71 HA ARG 5 0.12 72 CB ARG 5 0.17 0.2124
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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389 71 HA ARG 5 0.12 90 C ARG 5 0.17 0.2062
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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391 72 CB ARG 5 0.17 73 HB1 ARG 5 0.12 0.1104
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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393 72 CB ARG 5 0.17 74 HB2 ARG 5 0.12 0.1091
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chemteam
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395 72 CB ARG 5 0.17 76 HG1 ARG 5 0.12 0.2188
9660b2c5fdda 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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397 72 CB ARG 5 0.17 77 HG2 ARG 5 0.12 0.2156
9660b2c5fdda 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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399 72 CB ARG 5 0.17 78 CD ARG 5 0.17 0.2564
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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401 72 CB ARG 5 0.17 90 C ARG 5 0.17 0.2656
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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403 73 HB1 ARG 5 0.12 74 HB2 ARG 5 0.12 0.1759
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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405 73 HB1 ARG 5 0.12 75 CG ARG 5 0.17 0.2148
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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407 74 HB2 ARG 5 0.12 75 CG ARG 5 0.17 0.217
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409 75 CG ARG 5 0.17 76 HG1 ARG 5 0.12 0.1079
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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411 75 CG ARG 5 0.17 77 HG2 ARG 5 0.12 0.1091
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413 75 CG ARG 5 0.17 79 HD1 ARG 5 0.12 0.2096
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417 75 CG ARG 5 0.17 81 NE ARG 5 0.155 0.2454
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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419 76 HG1 ARG 5 0.12 77 HG2 ARG 5 0.12 0.1745
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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421 77 HG2 ARG 5 0.12 78 CD ARG 5 0.17 0.2156
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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425 78 CD ARG 5 0.17 80 HD2 ARG 5 0.12 0.1091
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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427 78 CD ARG 5 0.17 82 HE ARG 5 0.12 0.2079
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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429 78 CD ARG 5 0.17 83 CZ ARG 5 0.17 0.2528
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431 79 HD1 ARG 5 0.12 80 HD2 ARG 5 0.12 0.177
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437
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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439
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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441
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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443
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
445
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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447
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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449
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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451
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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453
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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455
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
457
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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459
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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461
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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463
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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465
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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467
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
468 90
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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470
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
472
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
474
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
diff changeset
475
9660b2c5fdda 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
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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477
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
parents:
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478
9660b2c5fdda 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)
9660b2c5fdda planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
chemteam
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480