Mercurial > repos > chemteam > gmx_merge_topology_files
diff test-data/md_0_1.xvg @ 10:07d3925e6141 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author | chemteam |
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date | Wed, 20 May 2020 16:53:15 +0000 |
parents | 1e14b4e465dd |
children |
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--- a/test-data/md_0_1.xvg Fri May 08 11:28:08 2020 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,37 +0,0 @@ -# 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