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comparison test-data/outp.xvg @ 7:16fad30d566a draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
author chemteam
date Wed, 29 Sep 2021 07:42:39 +0000
parents 9363254ef848
children 0f2ced72d16f
comparison
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6:6dcfdac2dcae 7:16fad30d566a
1 # This file was created Tue May 19 15:42:53 2020 1 # This file was created Mon Jun 7 09:13:14 2021
2 # Created by: 2 # Created by:
3 # :-) GROMACS - gmx energy, 2019.1 (-: 3 # :-) GROMACS - gmx energy, 2021.1-MODIFIED (-:
4 # 4 #
5 # Executable: /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx 5 # Executable: /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx
6 # Data prefix: /home/simon/miniconda3/envs/__gromacs@2019.1 6 # Data prefix: /home/runner/miniconda3/envs/__gromacs@2021.1
7 # Working dir: /tmp/tmprwcs9m2t/job_working_directory/000/17/working 7 # Working dir: /tmp/tmpc3_9dc8m/job_working_directory/000/13/working
8 # Command line: 8 # Command line:
9 # gmx energy -f ./edr_input.edr -o ./energy.xvg 9 # gmx energy -f ./edr_input.edr -o ./energy.xvg
10 # gmx energy is part of G R O M A C S: 10 # gmx energy is part of G R O M A C S:
11 # 11 #
12 # GROningen Mixture of Alchemy and Childrens' Stories 12 # Glycine aRginine prOline Methionine Alanine Cystine Serine
13 # 13 #
14 @ title "GROMACS Energies" 14 @ title "GROMACS Energies"
15 @ xaxis label "Time (ps)" 15 @ xaxis label "Time (ps)"
16 @ yaxis label "(kJ/mol)" 16 @ yaxis label "(kJ/mol)"
17 @TYPE xy 17 @TYPE xy