gmx_restraints: test-data/check_compare

annotate test-data/check_compare_topology.txt @ 15:4f371a6a30d4 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 12:47:30 +0000
parents
children

rev	line source
15 4f371a6a30d4 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 (-:
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	2
4f371a6a30d4 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
4f371a6a30d4 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
4f371a6a30d4 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
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	6 Command line:
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	7 gmx check -s1 ./top1.tpr -s2 ./top2.tpr -abstol 0.1
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	8
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	9 Note: When comparing run input files, default tolerances are reduced.
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	10 Reading file ./top1.tpr, VERSION 2019.1 (single precision)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	11 Note: file tpx version 116, software tpx version 127
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	12 Reading file ./top2.tpr, VERSION 2022-conda_forge (single precision)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	13 comparing inputrec
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	14 inputrec->bContinuation (0 - 1)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	15 inputrec->epc (No - Parrinello-Rahman)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	16 inputrec->tau_p (1.000000e+00 - 2.000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	17 inputrec->ref_p(x) ( 0.00000e+00 0.00000e+00 0.00000e+00) - ( 1.00000e+00 0.00000e+00 0.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	18 inputrec->ref_p(y) ( 0.00000e+00 0.00000e+00 0.00000e+00) - ( 0.00000e+00 1.00000e+00 0.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	19 inputrec->ref_p(z) ( 0.00000e+00 0.00000e+00 0.00000e+00) - ( 0.00000e+00 0.00000e+00 1.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	20 refcoord_scaling (COM - No)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	21 inputrec->posres_com ( 4.98028e-01 4.93806e-01 5.09595e-01) - ( 0.00000e+00 0.00000e+00 0.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	22 inputrec->posres_comB ( 4.98028e-01 4.93806e-01 5.09595e-01) - ( 0.00000e+00 0.00000e+00 0.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	23 inputrec->ld_seed (-1065163585 - -1245840145)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	24 comparing mtop topology
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	25 comparing force field parameters
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	26 numTypes (238 - 195)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	27 ffparams->functype[181][181] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	28 ffparams->iparams[181]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	29 ffparams->iparams[181]2: pos0A=( 1.01000004e-01, 1.01000004e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	30 ffparams->functype[182][182] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	31 ffparams->iparams[182]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	32 ffparams->iparams[182]2: pos0A=( 1.47100002e-01, 1.47100002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	33 ffparams->functype[183][183] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	34 ffparams->iparams[183]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	35 ffparams->iparams[183]2: pos0A=( 1.08999997e-01, 1.08999997e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	36 ffparams->functype[184][184] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	37 ffparams->iparams[184]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	38 ffparams->iparams[184]2: pos0A=( 1.52899995e-01, 1.52899995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	39 ffparams->functype[185][185] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	40 ffparams->iparams[185]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	41 ffparams->iparams[185]2: pos0A=( 1.52199998e-01, 1.52199998e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	42 ffparams->functype[186][186] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	43 ffparams->iparams[186]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	44 ffparams->iparams[186]2: pos0A=( 1.22900002e-01, 1.22900002e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	45 ffparams->functype[187][187] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	46 ffparams->iparams[187]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	47 ffparams->iparams[187]2: pos0A=( 1.33499995e-01, 1.33499995e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	48 ffparams->functype[188][188] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	49 ffparams->iparams[188]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	50 ffparams->iparams[188]2: pos0A=( 1.44899994e-01, 1.44899994e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	51 ffparams->functype[189][189] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	52 ffparams->iparams[189]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	53 ffparams->iparams[189]2: pos0A=( 1.50999993e-01, 1.50999993e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	54 ffparams->functype[190][190] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	55 ffparams->iparams[190]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	56 ffparams->iparams[190]2: pos0A=( 1.40000001e-01, 1.40000001e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	57 ffparams->functype[191][191] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	58 ffparams->iparams[191]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	59 ffparams->iparams[191]2: pos0A=( 1.08000003e-01, 1.08000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	60 ffparams->functype[192][192] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	61 ffparams->iparams[192]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	62 ffparams->iparams[192]2: pos0A=( 1.46300003e-01, 1.46300003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	63 ffparams->functype[193][193] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	64 ffparams->iparams[193]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	65 ffparams->iparams[193]2: pos0A=( 1.34000003e-01, 1.34000003e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	66 ffparams->functype[194][194] (52 - 62)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	67 ffparams->iparams[194]1: pos0A=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	68 ffparams->iparams[194]2: pos0A=( 1.25000000e-01, 1.25000000e-01, 0.00000000e+00), fcA=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), pos0B=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00), fcB=( 0.00000000e+00, 0.00000000e+00, 0.00000000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	69 comparing molecule types
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	70 comparing atoms
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	71 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	72 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	73 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	74 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	75 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	76 comparing InteractionLists
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	77 InteractionList size[52] (86 - 0)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	78 InteractionList entry[0] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	79 InteractionList entry[3] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	80 InteractionList entry[6] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	81 InteractionList entry[9] (225 - 182)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	82 InteractionList entry[12] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	83 InteractionList entry[15] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	84 InteractionList entry[18] (228 - 185)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	85 InteractionList entry[21] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	86 InteractionList entry[24] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	87 InteractionList entry[27] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	88 InteractionList entry[30] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	89 InteractionList entry[33] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	90 InteractionList entry[36] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	91 InteractionList entry[39] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	92 InteractionList entry[42] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	93 InteractionList entry[45] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	94 InteractionList entry[48] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	95 InteractionList entry[51] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	96 InteractionList entry[54] (225 - 182)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	97 InteractionList entry[57] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	98 InteractionList entry[60] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	99 InteractionList entry[63] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	100 InteractionList entry[66] (229 - 186)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	101 InteractionList entry[69] (230 - 187)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	102 InteractionList entry[72] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	103 InteractionList entry[75] (231 - 188)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	104 InteractionList entry[78] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	105 InteractionList entry[81] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	106 InteractionList entry[84] (228 - 185)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	107 InteractionList entry[87] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	108 InteractionList entry[90] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	109 InteractionList entry[93] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	110 InteractionList entry[96] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	111 InteractionList entry[99] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	112 InteractionList entry[102] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	113 InteractionList entry[105] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	114 InteractionList entry[108] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	115 InteractionList entry[111] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	116 InteractionList entry[114] (229 - 186)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	117 InteractionList entry[117] (230 - 187)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	118 InteractionList entry[120] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	119 InteractionList entry[123] (231 - 188)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	120 InteractionList entry[126] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	121 InteractionList entry[129] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	122 InteractionList entry[132] (228 - 185)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	123 InteractionList entry[135] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	124 InteractionList entry[138] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	125 InteractionList entry[141] (232 - 189)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	126 InteractionList entry[144] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	127 InteractionList entry[147] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	128 InteractionList entry[150] (234 - 191)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	129 InteractionList entry[153] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	130 InteractionList entry[156] (234 - 191)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	131 InteractionList entry[159] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	132 InteractionList entry[162] (234 - 191)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	133 InteractionList entry[165] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	134 InteractionList entry[168] (234 - 191)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	135 InteractionList entry[171] (233 - 190)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	136 InteractionList entry[174] (234 - 191)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	137 InteractionList entry[177] (229 - 186)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	138 InteractionList entry[180] (230 - 187)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	139 InteractionList entry[183] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	140 InteractionList entry[186] (231 - 188)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	141 InteractionList entry[189] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	142 InteractionList entry[192] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	143 InteractionList entry[195] (228 - 185)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	144 InteractionList entry[198] (229 - 186)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	145 InteractionList entry[201] (230 - 187)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	146 InteractionList entry[204] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	147 InteractionList entry[207] (231 - 188)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	148 InteractionList entry[210] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	149 InteractionList entry[213] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	150 InteractionList entry[216] (228 - 185)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	151 InteractionList entry[219] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	152 InteractionList entry[222] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	153 InteractionList entry[225] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	154 InteractionList entry[228] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	155 InteractionList entry[231] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	156 InteractionList entry[234] (227 - 184)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	157 InteractionList entry[237] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	158 InteractionList entry[240] (226 - 183)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	159 InteractionList entry[243] (235 - 192)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	160 InteractionList entry[246] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	161 InteractionList entry[249] (236 - 193)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	162 InteractionList entry[252] (236 - 193)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	163 InteractionList entry[255] (236 - 193)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	164 InteractionList entry[258] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	165 InteractionList entry[261] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	166 InteractionList entry[264] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	167 InteractionList entry[267] (224 - 181)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	168 InteractionList entry[270] (237 - 194)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	169 InteractionList entry[273] (237 - 194)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	170 comparing blocka excls[0]
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	171 comparing atoms
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	172 comparing t_resinfo
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	173 comparing InteractionLists
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	174 comparing blocka excls[1]
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	175 comparing molecule blocks
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	176 posres_xA size[0] (92 - 0)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	177 posres_xB size[0] (92 - 0)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	178 comparing InteractionLists
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	179 comparing atomtypes
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	180 comparing groups
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	181 comparing intermolecular exclusions
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	182 comparing moleculeBlockIndices
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	183 comparing flags
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	184 comparing box
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	185 comparing box_rel
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	186 box_rel[ 1] ( 0.00000e+00 0.00000e+00 0.00000e+00) - ( 0.00000e+00 1.00000e+00 0.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	187 box_rel[ 2] ( 0.00000e+00 0.00000e+00 0.00000e+00) - ( 0.00000e+00 0.00000e+00 1.00000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	188 comparing boxv
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	189 comparing x
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	190 x[ 0] ( 2.08100e+00 2.64900e+00 1.48700e+00) - ( 2.00500e+00 2.65900e+00 1.53400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	191 x[ 1] ( 2.15700e+00 2.70300e+00 1.44900e+00) - ( 2.04100e+00 2.72300e+00 1.46500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	192 x[ 2] ( 2.01500e+00 2.62900e+00 1.41500e+00) - ( 1.91500e+00 2.62200e+00 1.50600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	193 x[ 3] ( 2.03700e+00 2.70100e+00 1.56000e+00) - ( 1.98500e+00 2.70300e+00 1.62200e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	194 x[ 4] ( 2.13400e+00 2.52200e+00 1.54200e+00) - ( 2.09200e+00 2.54200e+00 1.55500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	195 x[ 5] ( 2.17800e+00 2.47000e+00 1.46900e+00) - ( 2.11500e+00 2.49900e+00 1.45800e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	196 x[ 6] ( 2.23200e+00 2.55900e+00 1.65400e+00) - ( 2.22300e+00 2.57600e+00 1.62600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	197 x[ 7] ( 2.30800e+00 2.61000e+00 1.61500e+00) - ( 2.28400e+00 2.63700e+00 1.56000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	198 x[ 8] ( 2.18400e+00 2.61600e+00 1.72100e+00) - ( 2.19900e+00 2.64400e+00 1.70800e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	199 x[ 9] ( 2.29000e+00 2.44000e+00 1.72900e+00) - ( 2.30300e+00 2.45700e+00 1.67800e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	200 x[ 10] ( 2.22100e+00 2.40400e+00 1.79100e+00) - ( 2.23700e+00 2.37200e+00 1.69400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	201 x[ 11] ( 2.31500e+00 2.36900e+00 1.66200e+00) - ( 2.37500e+00 2.42200e+00 1.60400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	202 x[ 12] ( 2.41400e+00 2.48000e+00 1.80800e+00) - ( 2.36400e+00 2.47300e+00 1.81800e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	203 x[ 13] ( 2.49000e+00 2.49800e+00 1.74500e+00) - ( 2.44000e+00 2.55000e+00 1.80900e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	204 x[ 14] ( 2.39400e+00 2.56200e+00 1.86100e+00) - ( 2.28500e+00 2.51300e+00 1.88200e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	205 x[ 15] ( 2.45100e+00 2.36600e+00 1.90100e+00) - ( 2.41900e+00 2.34700e+00 1.88500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	206 x[ 16] ( 2.38600e+00 2.36100e+00 1.97700e+00) - ( 2.34100e+00 2.27200e+00 1.89600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	207 x[ 17] ( 2.45100e+00 2.27900e+00 1.85200e+00) - ( 2.50100e+00 2.30900e+00 1.82400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	208 x[ 18] ( 2.58700e+00 2.39200e+00 1.95500e+00) - ( 2.47900e+00 2.37600e+00 2.01600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	209 x[ 19] ( 2.61400e+00 2.31800e+00 2.01700e+00) - ( 2.50700e+00 2.28900e+00 2.06000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	210 x[ 20] ( 2.65300e+00 2.39700e+00 1.87900e+00) - ( 2.56100e+00 2.43400e+00 2.00300e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	211 x[ 21] ( 2.58700e+00 2.47900e+00 2.00500e+00) - ( 2.41200e+00 2.42000e+00 2.07700e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	212 x[ 22] ( 2.01900e+00 2.44100e+00 1.60100e+00) - ( 2.00300e+00 2.44500e+00 1.63200e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	213 x[ 23] ( 1.94000e+00 2.49600e+00 1.67700e+00) - ( 1.94900e+00 2.48400e+00 1.73500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	214 x[ 24] ( 2.01900e+00 2.31100e+00 1.58100e+00) - ( 1.98900e+00 2.32100e+00 1.58600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	215 x[ 25] ( 2.08100e+00 2.27500e+00 1.51100e+00) - ( 2.04300e+00 2.28700e+00 1.50700e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	216 x[ 26] ( 1.93500e+00 2.21500e+00 1.65200e+00) - ( 1.91500e+00 2.22000e+00 1.65900e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	217 x[ 27] ( 1.86200e+00 2.26700e+00 1.69500e+00) - ( 1.82800e+00 2.26100e+00 1.71100e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	218 x[ 28] ( 1.85900e+00 2.11800e+00 1.56200e+00) - ( 1.87000e+00 2.11800e+00 1.55400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	219 x[ 29] ( 1.93100e+00 2.06700e+00 1.51500e+00) - ( 1.95500e+00 2.06400e+00 1.51500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	220 x[ 30] ( 1.77000e+00 2.02300e+00 1.64200e+00) - ( 1.76700e+00 2.01600e+00 1.60300e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	221 x[ 31] ( 1.72200e+00 1.96200e+00 1.57900e+00) - ( 1.74100e+00 1.94000e+00 1.52900e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	222 x[ 32] ( 1.82700e+00 1.97000e+00 1.70400e+00) - ( 1.80800e+00 1.96600e+00 1.69100e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	223 x[ 33] ( 1.70300e+00 2.07600e+00 1.69400e+00) - ( 1.67500e+00 2.06400e+00 1.63600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	224 x[ 34] ( 1.77400e+00 2.18600e+00 1.45600e+00) - ( 1.80000e+00 2.18700e+00 1.43700e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	225 x[ 35] ( 1.72800e+00 2.11700e+00 1.40100e+00) - ( 1.73400e+00 2.12700e+00 1.37500e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	226 x[ 36] ( 1.70700e+00 2.24500e+00 1.50000e+00) - ( 1.74500e+00 2.27400e+00 1.47400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	227 x[ 37] ( 1.83300e+00 2.24200e+00 1.39700e+00) - ( 1.87800e+00 2.22700e+00 1.37200e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	228 x[ 38] ( 2.02500e+00 2.14600e+00 1.75600e+00) - ( 2.01800e+00 2.16000e+00 1.75400e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	230 x[ 40] ( 1.99400e+00 2.17000e+00 1.88100e+00) - ( 1.98500e+00 2.15700e+00 1.88300e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	231 x[ 41] ( 1.92000e+00 2.23400e+00 1.90100e+00) - ( 1.88700e+00 2.15500e+00 1.90700e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	233 x[ 43] ( 2.16000e+00 2.11200e+00 1.96800e+00) - ( 2.17800e+00 2.09600e+00 1.96500e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	235 x[ 45] ( 1.95000e+00 2.21700e+00 2.12700e+00) - ( 1.94300e+00 2.21300e+00 2.12000e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	236 x[ 46] ( 2.05100e+00 2.11300e+00 2.20100e+00) - ( 2.04300e+00 2.11500e+00 2.21000e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	238 x[ 48] ( 2.11200e+00 2.42000e+00 2.10500e+00) - ( 2.12300e+00 2.41300e+00 2.08400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	239 x[ 49] ( 2.02600e+00 2.44000e+00 2.05800e+00) - ( 2.04900e+00 2.42000e+00 2.00600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	240 x[ 50] ( 2.24500e+00 2.27100e+00 2.23800e+00) - ( 2.23700e+00 2.27100e+00 2.24800e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	241 x[ 51] ( 2.25800e+00 2.18100e+00 2.28000e+00) - ( 2.25000e+00 2.17500e+00 2.29600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	242 x[ 52] ( 2.20300e+00 2.52300e+00 2.12800e+00) - ( 2.19200e+00 2.52400e+00 2.13400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	243 x[ 53] ( 2.19300e+00 2.61000e+00 2.08100e+00) - ( 2.17400e+00 2.62100e+00 2.09100e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	244 x[ 54] ( 2.33200e+00 2.37400e+00 2.26900e+00) - ( 2.30700e+00 2.38200e+00 2.29600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	245 x[ 55] ( 2.41100e+00 2.35700e+00 2.32800e+00) - ( 2.37800e+00 2.36900e+00 2.37600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	246 x[ 56] ( 2.30900e+00 2.50200e+00 2.21800e+00) - ( 2.28200e+00 2.50800e+00 2.24000e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	249 x[ 59] ( 1.89700e+00 1.93100e+00 1.99900e+00) - ( 1.93600e+00 1.90800e+00 1.96700e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	274 x[ 84] ( 1.78400e
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	275 GROMACS reminds you: "Pain is inevitable. Suffering is optional." (Haruki Murakami)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	276
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	277 +00 1.33100e+00 2.83800e+00) - ( 1.94400e+00 1.43900e+00 2.72300e+00)
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4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	282 x[ 89] ( 2.01200e+00 1.68800e+00 2.52900e+00) - ( 2.00200e+00 1.59300e+00 2.55400e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	283 x[ 90] ( 2.01200e+00 1.78000e+00 2.61500e+00) - ( 1.96600e+00 1.60300e+00 2.67300e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	284 x[ 91] ( 1.97500e+00 1.68900e+00 2.66000e+00) - ( 2.09800e+00 1.52500e+00 2.51200e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	285 x[ 92] ( 8.65000e-01 2.21000e+00 2.05700e+00) - ( 1.57100e+00 2.29900e+00 1.78700e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	286 x[ 93] ( 2.87900e+00 3.76300e+00 2.61500e+00) - ( 2.64400e+00 3.40800e+00 2.32600e+00)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d chemteam parents: diff changeset	287 comparing v

Mercurial > repos > chemteam > gmx_restraints

annotate test-data/check_compare_topology.txt @ 15:4f371a6a30d4 draft