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comparison test-data/outp.xvg @ 14:25b8272872c8 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
author chemteam
date Tue, 22 Mar 2022 17:37:04 +0000
parents 14a7bf3e03df
children
comparison
equal deleted inserted replaced
13:455470c9d8e6 14:25b8272872c8
1 # This file was created Mon Jun 7 09:13:14 2021 1 # This file was created Mon Mar 21 18:17:18 2022
2 # Created by: 2 # Created by:
3 # :-) GROMACS - gmx energy, 2021.1-MODIFIED (-: 3 # :-) GROMACS - gmx energy, 2022-conda_forge (-:
4 # 4 #
5 # Executable: /home/runner/miniconda3/envs/__gromacs@2021.1/bin.AVX2_256/gmx 5 # Executable: /home/simon/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
6 # Data prefix: /home/runner/miniconda3/envs/__gromacs@2021.1 6 # Data prefix: /home/simon/miniconda3/envs/__gromacs@2022
7 # Working dir: /tmp/tmpc3_9dc8m/job_working_directory/000/13/working 7 # Working dir: /tmp/tmpt1cctsw0/job_working_directory/000/2/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 # Glycine aRginine prOline Methionine Alanine Cystine Serine 12 # Green Red Orange Magenta Azure Cyan Skyblue
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