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comparison test-data/outp.xvg @ 11:27ea4e1a3f95 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 12:57:49 -0400
parents
children 97b2c06ae168
comparison
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10:dc2400b6361d 11:27ea4e1a3f95
1 # This file was created Tue May 19 15:42:53 2020
2 # Created by:
3 # :-) GROMACS - gmx energy, 2019.1 (-:
4 #
5 # Executable: /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx
6 # Data prefix: /home/simon/miniconda3/envs/__gromacs@2019.1
7 # Working dir: /tmp/tmprwcs9m2t/job_working_directory/000/17/working
8 # Command line:
9 # gmx energy -f ./edr_input.edr -o ./energy.xvg
10 # gmx energy is part of G R O M A C S:
11 #
12 # GROningen Mixture of Alchemy and Childrens' Stories
13 #
14 @ title "GROMACS Energies"
15 @ xaxis label "Time (ps)"
16 @ yaxis label "(kJ/mol)"
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 "Conserved En."
27 0.000000 -875.856201 -565.607910 -561.483948
28 0.100000 -937.817383 -652.096558 -563.097961
29 0.200000 -1076.080811 -764.079712 -564.585632
30 0.300000 -1128.099854 -869.548645 -563.387207
31 0.400000 -1194.588623 -941.101868 -563.371216
32 0.500000 -1229.046509 -942.665039 -564.364685
33 0.600000 -1304.865845 -1042.604736 -565.530396
34 0.700000 -1355.996216 -1110.028687 -566.059509
35 0.800000 -1339.003906 -1115.218750 -566.635681
36 0.900000 -1310.706909 -1073.441406 -566.569702
37 1.000000 -1306.671997 -1089.731323 -566.253174