diff test-data/check_compare_traj.txt @ 21:9660b2c5fdda draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/check_compare_traj.txt	Tue Jul 12 12:50:40 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