Mercurial > repos > chemteam > gmx_energy
view test-data/md_0_1.xvg @ 4:5579659312e6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
author | chemteam |
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date | Wed, 15 Apr 2020 14:25:30 -0400 |
parents | 5b0e6c2039a7 |
children |
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# 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