comparison test-data/check_info_traj.txt @ 0:7f64dd60f5d7 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 27f3e0b555b8178299ada42df33006e2f69b4e80

0:7f64dd60f5d7

                 :-) 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