Mercurial > repos > chemteam > gmx_solvate
diff test-data/md_0_1.xvg @ 5:645139abefae draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author | chemteam |
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date | Wed, 20 Nov 2019 11:10:25 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/md_0_1.xvg Wed Nov 20 11:10:25 2019 -0500 @@ -0,0 +1,37 @@ +# 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