Mercurial > repos > chemteam > gmx_setup
view test-data/outp.xvg @ 16:dfa3e24fd85d draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit c428519a27419b62de0556f5beecc4bb7c187ad0"
author | chemteam |
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date | Tue, 30 Nov 2021 15:30:17 +0000 |
parents | 1d4dd4f908d4 |
children | a66c193fafdb |
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# This file was created Mon Jun 7 09:13:14 2021 # Created by: # :-) GROMACS - gmx energy, 2021.1-MODIFIED (-: # # Executable: /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx # Data prefix: /home/runner/miniconda3/envs/__gromacs@2021.1 # Working dir: /tmp/tmpc3_9dc8m/job_working_directory/000/13/working # Command line: # gmx energy -f ./edr_input.edr -o ./energy.xvg # gmx energy is part of G R O M A C S: # # Glycine aRginine prOline Methionine Alanine Cystine Serine # @ title "GROMACS Energies" @ xaxis label "Time (ps)" @ yaxis label "(kJ/mol)" @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 "Conserved En." 0.000000 -875.856201 -565.607910 -561.483948 0.100000 -937.817383 -652.096558 -563.097961 0.200000 -1076.080811 -764.079712 -564.585632 0.300000 -1128.099854 -869.548645 -563.387207 0.400000 -1194.588623 -941.101868 -563.371216 0.500000 -1229.046509 -942.665039 -564.364685 0.600000 -1304.865845 -1042.604736 -565.530396 0.700000 -1355.996216 -1110.028687 -566.059509 0.800000 -1339.003906 -1115.218750 -566.635681 0.900000 -1310.706909 -1073.441406 -566.569702 1.000000 -1306.671997 -1089.731323 -566.253174