Mercurial > repos > chemteam > gmx_restraints

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

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:47:30 +0000
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15
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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1 :-) GROMACS - gmx check, 2022-conda_forge (-:
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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2
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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
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4 Data prefix: /usr/local
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5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/5/working
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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6 Command line:
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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7 gmx check -f ./traj1.xtc -f2 ./traj2.xtc -rmsd -tol 0.1 -abstol 0.1
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9 Comparing trajectory files ./traj1.xtc and ./traj2.xtc
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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11 Reading frame 0 time 0.000
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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13 Reading frame 1 time 0.100
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31 Reading frame 10 time 1.000
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32 Reading frame 10 time 1.000
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33 Last frame 10 time 1.000
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35 Last frame 10 time 1.000
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37 GROMACS reminds you: "As always in life, people want a simple answer... and it's always wrong." (Marie Daly)
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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40 x RMSD 0.135353
4f371a6a30d4 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
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42 x RMSD 0.150079
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44 x RMSD 0.161998
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46 x RMSD 0.186695
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48 x RMSD 0.201164
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50 x RMSD 0.222255
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52 x RMSD 0.242077
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54 x RMSD 0.259343
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56 x RMSD 0.260618
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58 x RMSD 0.256508
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60 x RMSD 0.256135
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62 Both files read correctly