Mercurial > repos > chemteam > gmx_restraints
changeset 14:25b8272872c8 draft
"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 | 455470c9d8e6 |
| children | 4f371a6a30d4 |
| files | test-data/outp.tabular test-data/outp.xvg |
| diffstat | 2 files changed, 17 insertions(+), 17 deletions(-) [+] |
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--- a/test-data/outp.xvg Mon Mar 14 10:34:37 2022 +0000 +++ b/test-data/outp.xvg Tue Mar 22 17:37:04 2022 +0000 @@ -1,15 +1,15 @@ -# This file was created Mon Jun 7 09:13:14 2021 +# This file was created Mon Mar 21 18:17:18 2022 # Created by: -# :-) GROMACS - gmx energy, 2021.1-MODIFIED (-: +# :-) GROMACS - gmx energy, 2022-conda_forge (-: # -# 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 +# Executable: /home/simon/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx +# Data prefix: /home/simon/miniconda3/envs/__gromacs@2022 +# Working dir: /tmp/tmpt1cctsw0/job_working_directory/000/2/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 +# Green Red Orange Magenta Azure Cyan Skyblue # @ title "GROMACS Energies" @ xaxis label "Time (ps)"