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diff test-data/check_info_traj.txt @ 23:696c5419ea84 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 12:49:26 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_info_traj.txt	Tue Jul 12 12:49:26 2022 +0000
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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/000/2/working
+Command line:
+  gmx check -f ./traj.xtc
+
+
+Reading frame       0 time    0.000   
+# Atoms  94
+Precision 0.001 (nm)
+
+Reading frame       1 time    0.100   
+Reading frame       2 time    0.200   
+Reading frame       3 time    0.300   
+Reading frame       4 time    0.400   
+Reading frame       5 time    0.500   
+Reading frame       6 time    0.600   
+Reading frame       7 time    0.700   
+Reading frame       8 time    0.800   
+Reading frame       9 time    0.900   
+Reading frame      10 time    1.000   
+Last frame         10 time    1.000   
+
+
+Item        #frames Timestep (ps)
+Step            11    0.1
+Time            11    0.1
+Lambda           0
+Coords          11    0.1
+Velocities       0
+Forces           0
+Box             11    0.1
+
+GROMACS reminds you: "Right Between the Eyes" (F. Zappa)
+
+Checking file ./traj.xtc