Mercurial > repos > chemteam > gmx_restraints

comparison test-data/md_0_1.xvg @ 0:72c2b7992c26 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit a71d03531d57b87b5e3ce40ee7d974fbe53a1dfa"
author chemteam
date Wed, 20 Nov 2019 11:14:52 -0500
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-1:000000000000 0:72c2b7992c26
1 # This file was created Sat Nov 9 15:20:20 2019
2 # Created by:
3 # :-) GROMACS - gmx energy, 2019.1 (-:
4 #
5 # Executable: /home/simon/miniconda3/envs/gmx/bin/gmx
6 # Data prefix: /home/simon/miniconda3/envs/gmx
7 # Working dir: /home/simon/Repos/galaxy-tools-compchem/tools/gromacs
8 # Command line:
9 # gmx energy -f test-data/md_0_1.edr -o xvg5.xvg
10 # gmx energy is part of G R O M A C S:
11 #
12 # Gromacs Runs One Microsecond At Cannonball Speeds
13 #
14 @ title "GROMACS Energies"
15 @ xaxis label "Time (ps)"
16 @ yaxis label "(kJ/mol), (K)"
17 @TYPE xy
18 @ view 0.15, 0.15, 0.75, 0.85
19 @ legend on
20 @ legend box on
21 @ legend loctype view
22 @ legend 0.78, 0.8
23 @ legend length 2
24 @ s0 legend "Potential"
25 @ s1 legend "Total Energy"
26 @ s2 legend "Temperature"
27 0.000000 -593300.312500 -497358.281250 300.761719
28 0.100000 -592522.125000 -497450.843750 298.032074
29 0.200000 -593496.500000 -497942.718750 299.544647
30 0.300000 -593921.062500 -497878.187500 301.077850
31 0.400000 -593262.062500 -497926.406250 298.860870
32 0.500000 -593674.437500 -498809.312500 297.385773
33 0.600000 -594222.062500 -498825.562500 299.051605
34 0.700000 -593496.625000 -498020.125000 299.302399
35 0.800000 -593813.875000 -498131.031250 299.949219
36 0.900000 -594351.437500 -498515.812500 300.428131
37 1.000000 -595232.000000 -499672.000000 299.564087