comparison test-data/md_0_1.xvg @ 2:5642f48f5698 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"

2:5642f48f5698

# This file was created Sat Nov  9 15:20:20 2019
# Created by:
#                      :-) GROMACS - gmx energy, 2019.1 (-:
# 
# Executable:   /home/simon/miniconda3/envs/gmx/bin/gmx
# Data prefix:  /home/simon/miniconda3/envs/gmx
# Working dir:  /home/simon/Repos/galaxy-tools-compchem/tools/gromacs
# Command line:
#   gmx energy -f test-data/md_0_1.edr -o xvg5.xvg
# gmx energy is part of G R O M A C S:
#
# Gromacs Runs One Microsecond At Cannonball Speeds
#
@    title "GROMACS Energies"
@    xaxis  label "Time (ps)"
@    yaxis  label "(kJ/mol), (K)"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Potential"
@ s1 legend "Total Energy"
@ s2 legend "Temperature"
    0.000000  -593300.312500  -497358.281250  300.761719
    0.100000  -592522.125000  -497450.843750  298.032074
    0.200000  -593496.500000  -497942.718750  299.544647
    0.300000  -593921.062500  -497878.187500  301.077850
    0.400000  -593262.062500  -497926.406250  298.860870
    0.500000  -593674.437500  -498809.312500  297.385773
    0.600000  -594222.062500  -498825.562500  299.051605
    0.700000  -593496.625000  -498020.125000  299.302399
    0.800000  -593813.875000  -498131.031250  299.949219
    0.900000  -594351.437500  -498515.812500  300.428131
    1.000000  -595232.000000  -499672.000000  299.564087