Mercurial > repos > chemteam > gmx_rg
diff test-data/check_compare_traj.txt @ 4:018628703771 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author | chemteam |
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date | Tue, 12 Jul 2022 12:46:17 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/check_compare_traj.txt Tue Jul 12 12:46:17 2022 +0000 @@ -0,0 +1,62 @@ + :-) GROMACS - gmx check, 2022-conda_forge (-: + +Executable: /usr/local/bin.AVX2_256/gmx +Data prefix: /usr/local +Working dir: /tmp/tmpgswi37e1/job_working_directory/000/5/working +Command line: + gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1 + +Comparing trajectory files ./traj1.xtc and ./traj2.xtc + +Reading frame 0 time 0.000 +Reading frame 0 time 0.000 +Reading frame 1 time 0.100 +Reading frame 1 time 0.100 +Reading frame 2 time 0.200 +Reading frame 2 time 0.200 +Reading frame 3 time 0.300 +Reading frame 3 time 0.300 +Reading frame 4 time 0.400 +Reading frame 4 time 0.400 +Reading frame 5 time 0.500 +Reading frame 5 time 0.500 +Reading frame 6 time 0.600 +Reading frame 6 time 0.600 +Reading frame 7 time 0.700 +Reading frame 7 time 0.700 +Reading frame 8 time 0.800 +Reading frame 8 time 0.800 +Reading frame 9 time 0.900 +Reading frame 9 time 0.900 +Reading frame 10 time 1.000 +Reading frame 10 time 1.000 +Last frame 10 time 1.000 + +Last frame 10 time 1.000 + +GROMACS reminds you: "As always in life, people want a simple answer... and it's always wrong." (Marie Daly) + + +x RMSD 0.135353 + +x RMSD 0.150079 + +x RMSD 0.161998 + +x RMSD 0.186695 + +x RMSD 0.201164 + +x RMSD 0.222255 + +x RMSD 0.242077 + +x RMSD 0.259343 + +x RMSD 0.260618 + +x RMSD 0.256508 + +x RMSD 0.256135 + +Both files read correctly