comparison 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

21:9660b2c5fdda

                 :-) 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