Mercurial > repos > chemteam > gmx_sim
view test-data/check_compare_traj.txt @ 21:c0c9a5024177 draft default tip
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author | chemteam |
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date | Mon, 24 Oct 2022 22:35:05 +0000 |
parents | 4c4f1761d31f |
children |
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:-) 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