Mercurial > repos > chemteam > gmx_check
comparison test-data/outp.xvg @ 0:26467f738ed4 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
| author | chemteam |
|---|---|
| date | Tue, 12 Jul 2022 12:48:09 +0000 |
| parents | |
| children |
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| -1:000000000000 | 0:26467f738ed4 |
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| 1 # This file was created Mon Mar 21 18:17:18 2022 | |
| 2 # Created by: | |
| 3 # :-) GROMACS - gmx energy, 2022-conda_forge (-: | |
| 4 # | |
| 5 # Executable: /home/simon/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx | |
| 6 # Data prefix: /home/simon/miniconda3/envs/__gromacs@2022 | |
| 7 # Working dir: /tmp/tmpt1cctsw0/job_working_directory/000/2/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 # Green Red Orange Magenta Azure Cyan Skyblue | |
| 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 |