gmx_rg: test-data/check_info_structure.txt annotate

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

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d

author	chemteam
date	Tue, 12 Jul 2022 12:46:17 +0000
parents
children

rev	line source
4 018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	1 :-) GROMACS - gmx check, 2022-conda_forge (-:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	2
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	3 Executable: /usr/local/bin.AVX2_256/gmx
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	4 Data prefix: /usr/local
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	6 Command line:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	7 gmx check -c ./struc.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	8
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	9 Checking coordinate file ./struc.gro
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	10 94 atoms in file
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	11 coordinates found
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	12 box found
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	13 velocities absent
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	14
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	15 Checking for atoms closer than 0.8 and not between 0.4 and 0.7,
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	16 relative to sum of Van der Waals distance:
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	17
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	18 WARNING: Masses and atomic (Van der Waals) radii will be guessed
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	19 based on residue and atom names, since they could not be
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	20 definitively assigned from the information in your input
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	21 files. These guessed numbers might deviate from the mass
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	22 and radius of the atom type. Please check the output
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	23 files if necessary. Note, that this functionality may
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	24 be removed in a future GROMACS version. Please, consider
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	25 using another file format for your input.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	26
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	27
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	28 WARNING: Masses and atomic (Van der Waals) radii will be guessed
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	29 based on residue and atom names, since they could not be
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	30 definitively assigned from the information in your input
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	31 files. These guessed numbers might deviate from the mass
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	32 and radius of the atom type. Please check the output
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	33 files if necessary. Note, that this functionality may
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	34 be removed in a future GROMACS version. Please, consider
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	35 using another file format for your input.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	36
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	37 NOTE: From version 5.0 gmx check uses the Van der Waals radii
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	38 from the source below. This means the results may be different
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	39 compared to previous GROMACS versions.
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	40
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	41 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	42 A. Bondi
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	43 van der Waals Volumes and Radii
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	44 J. Phys. Chem. 68 (1964) pp. 441-451
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	45 -------- -------- --- Thank You --- -------- --------
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	46
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	47
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	48 atom# name residue r_vdw atom# name residue r_vdw distance
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	49
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	50 1 N LYS 1 0.155 2 H1 LYS 1 0.12 0.1008
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	51
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	52 1 N LYS 1 0.155 3 H2 LYS 1 0.12 0.1012
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	53
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	54 1 N LYS 1 0.155 4 H3 LYS 1 0.12 0.1019
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	55
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	56 1 N LYS 1 0.155 6 HA LYS 1 0.12 0.2103
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	57
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	58 1 N LYS 1 0.155 7 CB LYS 1 0.17 0.2447
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	59
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	60 1 N LYS 1 0.155 23 C LYS 1 0.17 0.2437
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	61
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	62 2 H1 LYS 1 0.12 5 CA LYS 1 0.17 0.205
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	63
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	64 3 H2 LYS 1 0.12 5 CA LYS 1 0.17 0.204
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	65
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	66 5 CA LYS 1 0.17 6 HA LYS 1 0.12 0.1093
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	67
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	68 5 CA LYS 1 0.17 8 HB1 LYS 1 0.12 0.2166
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	69
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	70 5 CA LYS 1 0.17 9 HB2 LYS 1 0.12 0.2169
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	71
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	72 5 CA LYS 1 0.17 10 CG LYS 1 0.17 0.2598
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	73
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	74 5 CA LYS 1 0.17 24 O LYS 1 0.152 0.235
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	75
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	76 5 CA LYS 1 0.17 25 N VAL 2 0.155 0.2455
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	77
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	78 6 HA LYS 1 0.12 7 CB LYS 1 0.17 0.2176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	79
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	80 6 HA LYS 1 0.12 23 C LYS 1 0.17 0.215
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	81
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	82 7 CB LYS 1 0.17 8 HB1 LYS 1 0.12 0.1093
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	83
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	84 7 CB LYS 1 0.17 9 HB2 LYS 1 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	85
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	86 7 CB LYS 1 0.17 11 HG1 LYS 1 0.12 0.2154
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	87
018628703771 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
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	89
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	90 7 CB LYS 1 0.17 13 CD LYS 1 0.17 0.252
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	91
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	92 7 CB LYS 1 0.17 23 C LYS 1 0.17 0.2504
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	93
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	94 8 HB1 LYS 1 0.12 9 HB2 LYS 1 0.12 0.1744
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	95
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	96 8 HB1 LYS 1 0.12 10 CG LYS 1 0.17 0.2149
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	97
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	98 9 HB2 LYS 1 0.12 10 CG LYS 1 0.17 0.2132
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	99
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	100 10
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	101 10 CG LYS 1 0.17 11 HG1 LYS 1 0.12 0.1093
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	102
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	103 10 CG LYS 1 0.17 12 HG2 LYS 1 0.12 0.1094
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	105 10 CG LYS 1 0.17 14 HD1 LYS 1 0.12 0.2135
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	106
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	107 10 CG LYS 1 0.17 15 HD2 LYS 1 0.12 0.2152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	108
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	109 10 CG LYS 1 0.17 16 CE LYS 1 0.17 0.251
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	110
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	111 11 HG1 LYS 1 0.12 12 HG2 LYS 1 0.12 0.1752
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	112
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	113 11 HG1 LYS 1 0.12 13 CD LYS 1 0.17 0.2145
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	114
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	115 12 HG2 LYS 1 0.12 13 CD LYS 1 0.17 0.2141
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	116
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	117 13 CD LYS 1 0.17 14 HD1 LYS 1 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	118
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	119 13 CD LYS 1 0.17 15 HD2 LYS 1 0.12 0.1097
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	120
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	121 13 CD LYS 1 0.17 17 HE1 LYS 1 0.12 0.2158
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	122
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	123 13 CD LYS 1 0.17 18 HE2 LYS 1 0.12 0.2161
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	124
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	125 13 CD LYS 1 0.17 19 NZ LYS 1 0.155 0.2464
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	126
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	127 14 HD1 LYS 1 0.12 15 HD2 LYS 1 0.12 0.1756
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	128
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	129 14 HD1 LYS 1 0.12 16 CE LYS 1 0.17 0.2168
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	130
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	131 15 HD2 LYS 1 0.12 16 CE LYS 1 0.17 0.2152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	132
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	133 16 CE LYS 1 0.17 17 HE1 LYS 1 0.12 0.1087
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	134
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	135 16 CE LYS 1 0.17 18 HE2 LYS 1 0.12 0.1097
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	136
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	137 16 CE LYS 1 0.17 20 HZ1 LYS 1 0.12 0.205
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	138
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	139 16 CE LYS 1 0.17 21 HZ2 LYS 1 0.12 0.2042
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	140
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	141 16 CE LYS 1 0.17 22 HZ3 LYS 1 0.12 0.2043
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	142
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	143 17 HE1 LYS 1 0.12 18 HE2 LYS 1 0.12 0.1752
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	144
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	145 17 HE1 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	146
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	147 18 HE2 LYS 1 0.12 19 NZ LYS 1 0.155 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	148
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	149 19 NZ LYS 1 0.155 20 HZ1 LYS 1 0.12 0.1013
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	150
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	151 19 NZ LYS 1 0.155 21 HZ2 LYS 1 0.12 0.1007
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	152
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	153 19 NZ LYS 1 0.155 22 HZ3 LYS 1 0.12 0.1008
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	154
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	155 20
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	156 23 C LYS 1 0.17 24 O LYS 1 0.152 0.1227
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	157
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	158 23 C LYS 1 0.17 26 H VAL 2 0.12 0.2057
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	159
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	160 23 C LYS 1 0.17 27 CA VAL 2 0.17 0.2452
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	161
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	162 24 O LYS 1 0.152 25 N VAL 2 0.155 0.2265
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	163
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	164 25 N VAL 2 0.155 26 H VAL 2 0.12 0.1012
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	165
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	166 25 N VAL 2 0.155 28 HA VAL 2 0.12 0.212
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	167
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	168 25 N VAL 2 0.155 29 CB VAL 2 0.17 0.2483
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	169
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	170 25 N VAL 2 0.155 39 C VAL 2 0.17 0.2402
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	171
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	172 26 H VAL 2 0.12 27 CA VAL 2 0.17 0.2099
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	173
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	174 27 CA VAL 2 0.17 28 HA VAL 2 0.12 0.1087
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	175
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	176 27 CA VAL 2 0.17 30 HB VAL 2 0.12 0.2176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	177
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	178 27 CA VAL 2 0.17 31 CG1 VAL 2 0.17 0.2542
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	180 27 CA VAL 2 0.17 35 CG2 VAL 2 0.17 0.2536
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	181
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	182 27 CA VAL 2 0.17 40 O VAL 2 0.152 0.2414
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	183
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	184 27 CA VAL 2 0.17 41 N PHE 3 0.155 0.2429
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	185
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	186 28 HA VAL 2 0.12 29 CB VAL 2 0.17 0.2139
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	187
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	188 28 HA VAL 2 0.12 39 C VAL 2 0.17 0.2153
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	189
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	190 29 CB VAL 2 0.17 30 HB VAL 2 0.12 0.1099
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	191
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	192 29 CB VAL 2 0.17 32 HG11 VAL 2 0.12 0.2179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	193
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	194 29 CB VAL 2 0.17 33 HG12 VAL 2 0.12 0.2189
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	195
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	196 29 CB VAL 2 0.17 34 HG13 VAL 2 0.12 0.2179
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	197
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	198 29 CB VAL 2 0.17 36 HG21 VAL 2 0.12 0.2167
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	199
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	200 29 CB VAL 2 0.17 37 HG22 VAL 2 0.12 0.2176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	201
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	202 29 CB VAL 2 0.17 38 HG23 VAL 2 0.12 0.2192
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	203
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	204 29 CB VAL 2 0.17 39 C VAL 2 0.17 0.2543
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	205
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	206 30
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	207 30 HB VAL 2 0.12 31 CG1 VAL 2 0.17 0.215
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	208
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	209 30 HB VAL 2 0.12 35 CG2 VAL 2 0.17 0.2146
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	210
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	211 31 CG1 VAL 2 0.17 32 HG11 VAL 2 0.12 0.1091
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	212
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	213 31 CG1 VAL 2 0.17 33 HG12 VAL 2 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	214
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	215 31 CG1 VAL 2 0.17 34 HG13 VAL 2 0.12 0.1094
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	216
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	217 31 CG1 VAL 2 0.17 35 CG2 VAL 2 0.17 0.2487
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	218
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	219 32 HG11 VAL 2 0.12 33 HG12 VAL 2 0.12 0.1757
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	220
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	221 32 HG11 VAL 2 0.12 34 HG13 VAL 2 0.12 0.1765
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	222
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	223 33 HG12 VAL 2 0.12 34 HG13 VAL 2 0.12 0.1761
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	224
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	225 35 CG2 VAL 2 0.17 36 HG21 VAL 2 0.12 0.1084
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	226
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	227 35 CG2 VAL 2 0.17 37 HG22 VAL 2 0.12 0.1092
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	228
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	229 35 CG2 VAL 2 0.17 38 HG23 VAL 2 0.12 0.1092
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	230
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	231 36 HG21 VAL 2 0.12 37 HG22 VAL 2 0.12 0.176
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	232
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	233 36 HG21 VAL 2 0.12 38 HG23 VAL 2 0.12 0.1755
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	234
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	235 37 HG22 VAL 2 0.12 38 HG23 VAL 2 0.12 0.1767
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	236
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	237 39 C VAL 2 0.17 40 O VAL 2 0.152 0.1239
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	238
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	239 39 C VAL 2 0.17 43 CA PHE 3 0.17 0.2449
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	240
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	241 40
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	242 40 O VAL 2 0.152 41 N PHE 3 0.155 0.226
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	243
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	244 41 N PHE 3 0.155 42 H PHE 3 0.12 0.1006
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	245
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	246 41 N PHE 3 0.155 44 HA PHE 3 0.12 0.2084
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	247
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	248 41 N PHE 3 0.155 45 CB PHE 3 0.17 0.2467
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	249
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	250 41 N PHE 3 0.155 59 C PHE 3 0.17 0.2453
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	251
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	252 42 H PHE 3 0.12 43 CA PHE 3 0.17 0.2117
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	253
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	254 43 CA PHE 3 0.17 44 HA PHE 3 0.12 0.109
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	255
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	256 43 CA PHE 3 0.17 46 HB1 PHE 3 0.12 0.2198
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	257
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	258 43 CA PHE 3 0.17 47 HB2 PHE 3 0.12 0.2178
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	259
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	260 43 CA PHE 3 0.17 48 CG PHE 3 0.17 0.2554
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	261
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	262 43 CA PHE 3 0.17 60 O PHE 3 0.152 0.2405
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	263
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	264 43 CA PHE 3 0.17 61 N GLY 4 0.155 0.2431
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	265
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	266 44 HA PHE 3 0.12 45 CB PHE 3 0.17 0.2178
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	267
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	268 44 HA PHE 3 0.12 59 C PHE 3 0.17 0.2144
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	269
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	270 45 CB PHE 3 0.17 46 HB1 PHE 3 0.12 0.109
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	271
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	272 45 CB PHE 3 0.17 47 HB2 PHE 3 0.12 0.1089
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	273
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	274 45 CB PHE 3 0.17 49 CD1 PHE 3 0.17 0.2542
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	275
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	276 45 CB PHE 3 0.17 51 CD2 PHE 3 0.17 0.2528
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	277
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	278 45 CB PHE 3 0.17 59 C PHE 3 0.17 0.2487
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	279
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	280 46 HB1 PHE 3 0.12 47 HB2 PHE 3 0.12 0.1734
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	281
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	282 46 HB1 PHE 3 0.12 48 CG PHE 3 0.17 0.2139
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	283
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	284 47 HB2 PHE 3 0.12 48 CG PHE 3 0.17 0.2104
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	285
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	286 48 CG PHE 3 0.17 50 HD1 PHE 3 0.12 0.2158
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	288 48 CG PHE 3 0.17 52 HD2 PHE 3 0.12 0.2172
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	290 48 CG PHE 3 0.17 53 CE1 PHE 3 0.17 0.2437
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	292 48 CG PHE 3 0.17 55 CE2 PHE 3 0.17 0.2448
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	294 49 CD1 PHE 3 0.17 50 HD1 PHE 3 0.12 0.1082
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	296 49 CD1 PHE 3 0.17 51 CD2 PHE 3 0.17 0.244
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	298 49 CD1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.2153
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	300 49 CD1 PHE 3 0.17 57 CZ PHE 3 0.17 0.2436
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	302 50
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	303 50 HD1 PHE 3 0.12 53 CE1 PHE 3 0.17 0.2161
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	305 51 CD2 PHE 3 0.17 52 HD2 PHE 3 0.12 0.1089
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	307 51 CD2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.2157
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	309 51 CD2 PHE 3 0.17 57 CZ PHE 3 0.17 0.2439
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	311 52 HD2 PHE 3 0.12 55 CE2 PHE 3 0.17 0.2171
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	313 53 CE1 PHE 3 0.17 54 HE1 PHE 3 0.12 0.108
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	315 53 CE1 PHE 3 0.17 55 CE2 PHE 3 0.17 0.2446
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	317 53 CE1 PHE 3 0.17 58 HZ PHE 3 0.12 0.216
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	319 54 HE1 PHE 3 0.12 57 CZ PHE 3 0.17 0.2166
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	321 55 CE2 PHE 3 0.17 56 HE2 PHE 3 0.12 0.1079
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	323 55 CE2 PHE 3 0.17 58 HZ PHE 3 0.12 0.2152
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	325 56 HE2 PHE 3 0.12 57 CZ PHE 3 0.17 0.2174
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	327 57 CZ PHE 3 0.17 58 HZ PHE 3 0.12 0.1074
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	329 59 C PHE 3 0.17 60 O PHE 3 0.152 0.1233
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	331 59 C PHE 3 0.17 63 CA GLY 4 0.17 0.2439
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	334 60 O PHE 3 0.152 61 N GLY 4 0.155 0.2261
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	336 61 N GLY 4 0.155 62 H GLY 4 0.12 0.1014
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	338 61 N GLY 4 0.155 64 HA1 GLY 4 0.12 0.2097
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	340 61 N GLY 4 0.155 65 HA2 GLY 4 0.12 0.208
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	342 61 N GLY 4 0.155 66 C GLY 4 0.17 0.2418
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	344 62 H GLY 4 0.12 63 CA GLY 4 0.17 0.2113
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	346 63 CA GLY 4 0.17 64 HA1 GLY 4 0.12 0.109
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	348 63 CA GLY 4 0.17 65 HA2 GLY 4 0.12 0.1096
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	350 63 CA GLY 4 0.17 67 O GLY 4 0.152 0.2357
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	352 63 CA GLY 4 0.17 68 N ARG 5 0.155 0.2453
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	354 64 HA1 GLY 4 0.12 65 HA2 GLY 4 0.12 0.1769
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	356 64 HA1 GLY 4 0.12 66 C GLY 4 0.17 0.2199
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	358 65 HA2 GLY 4 0.12 66 C GLY 4 0.17 0.214
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	360 66 C GLY 4 0.17 67 O GLY 4 0.152 0.1224
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	362 66 C GLY 4 0.17 70 CA ARG 5 0.17 0.2528
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	366 68 N ARG 5 0.155 69 H ARG 5 0.12 0.1006
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	368 68 N ARG 5 0.155 71 HA ARG 5 0.12 0.2006
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	370 68 N ARG 5 0.155 72 CB ARG 5 0.17 0.2455
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	372 69 H ARG 5 0.12 70 CA ARG 5 0.17 0.2121
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	375 70 CA ARG 5 0.17 71 HA ARG 5 0.12 0.1085
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	377 70 CA ARG 5 0.17 73 HB1 ARG 5 0.12 0.217
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	379 70 CA ARG 5 0.17 74 HB2 ARG 5 0.12 0.2158
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	381 70 CA ARG 5 0.17 75 CG ARG 5 0.17 0.2571
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	382
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	383 70 CA ARG 5 0.17 91 O1 ARG 5 0.152 0.2432
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	384
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	385 70 CA ARG 5 0.17 92 O2 ARG 5 0.152 0.2442
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	386
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	387 71 HA ARG 5 0.12 72 CB ARG 5 0.17 0.2124
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	389 71 HA ARG 5 0.12 90 C ARG 5 0.17 0.2062
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	391 72 CB ARG 5 0.17 73 HB1 ARG 5 0.12 0.1104
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	393 72 CB ARG 5 0.17 74 HB2 ARG 5 0.12 0.1091
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	395 72 CB ARG 5 0.17 76 HG1 ARG 5 0.12 0.2188
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	397 72 CB ARG 5 0.17 77 HG2 ARG 5 0.12 0.2156
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	399 72 CB ARG 5 0.17 78 CD ARG 5 0.17 0.2564
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	401 72 CB ARG 5 0.17 90 C ARG 5 0.17 0.2656
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	403 73 HB1 ARG 5 0.12 74 HB2 ARG 5 0.12 0.1759
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	405 73 HB1 ARG 5 0.12 75 CG ARG 5 0.17 0.2148
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	407 74 HB2 ARG 5 0.12 75 CG ARG 5 0.17 0.217
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	409 75 CG ARG 5 0.17 76 HG1 ARG 5 0.12 0.1079
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	411 75 CG ARG 5 0.17 77 HG2 ARG 5 0.12 0.1091
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	413 75 CG ARG 5 0.17 79 HD1 ARG 5 0.12 0.2096
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	415 75 CG ARG 5 0.17 80 HD2 ARG 5 0.12 0.2119
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	417 75 CG ARG 5 0.17 81 NE ARG 5 0.155 0.2454
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	419 76 HG1 ARG 5 0.12 77 HG2 ARG 5 0.12 0.1745
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	421 77 HG2 ARG 5 0.12 78 CD ARG 5 0.17 0.2156
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	423 78 CD ARG 5 0.17 79 HD1 ARG 5 0.12 0.1082
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	425 78 CD ARG 5 0.17 80 HD2 ARG 5 0.12 0.1091
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	427 78 CD ARG 5 0.17 82 HE ARG 5 0.12 0.2079
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	429 78 CD ARG 5 0.17 83 CZ ARG 5 0.17 0.2528
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	431 79 HD1 ARG 5 0.12 80 HD2 ARG 5 0.12 0.177
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	433 79 HD1 ARG 5 0.12 81 NE ARG 5 0.155 0.2117
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	436 80 HD2 ARG 5 0.12 81 NE ARG 5 0.155 0.211
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	438 81 NE ARG 5 0.155 82 HE ARG 5 0.12 0.1011
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	440 81 NE ARG 5 0.155 84 NH1 ARG 5 0.155 0.2347
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	442 81 NE ARG 5 0.155 87 NH2 ARG 5 0.155 0.2296
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	444 82 HE ARG 5 0.12 83 CZ ARG 5 0.17 0.2053
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	446 83 CZ ARG 5 0.17 85 HH11 ARG 5 0.12 0.2047
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	448 83 CZ ARG 5 0.17 86 HH12 ARG 5 0.12 0.2067
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	450 83 CZ ARG 5 0.17 88 HH21 ARG 5 0.12 0.204
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	452 83 CZ ARG 5 0.17 89 HH22 ARG 5 0.12 0.2059
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	454 84 NH1 ARG 5 0.155 85 HH11 ARG 5 0.12 0.1019
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	456 84 NH1 ARG 5 0.155 86 HH12 ARG 5 0.12 0.1006
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	458 84 NH1 ARG 5 0.155 87 NH2 ARG 5 0.155 0.231
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	460 85 HH11 ARG 5 0.12 86 HH12 ARG 5 0.12 0.1717
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	462 87 NH2 ARG 5 0.155 88 HH21 ARG 5 0.12 0.1001
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	464 87 NH2 ARG 5 0.155 89 HH22 ARG 5 0.12 0.1018
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	466 88 HH21 ARG 5 0.12 89 HH22 ARG 5 0.12 0.1722
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018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	468 90
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	469 90 C ARG 5 0.17 91 O1 ARG 5 0.152 0.125
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	470
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	471 90 C ARG 5 0.17 92 O2 ARG 5 0.152 0.1236
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	472
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	473 91 O1 ARG 5 0.152 92 O2 ARG 5 0.152 0.217
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	474
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	475
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	476 no atoms found outside box
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	477
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	478
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	479 GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
018628703771 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	480

Mercurial > repos > chemteam > gmx_rg

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