Mercurial > repos > chemteam > gmx_setup
diff test-data/outp.xvg @ 14:1d4dd4f908d4 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"
| author | chemteam |
|---|---|
| date | Wed, 29 Sep 2021 07:42:14 +0000 |
| parents | 4da9ee404eab |
| children | a66c193fafdb |
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--- a/test-data/outp.xvg Mon Nov 23 10:46:34 2020 +0000 +++ b/test-data/outp.xvg Wed Sep 29 07:42:14 2021 +0000 @@ -1,15 +1,15 @@ -# This file was created Tue May 19 15:42:53 2020 +# This file was created Mon Jun 7 09:13:14 2021 # Created by: -# :-) GROMACS - gmx energy, 2019.1 (-: +# :-) GROMACS - gmx energy, 2021.1-MODIFIED (-: # -# Executable: /home/simon/miniconda3/envs/__gromacs@2019.1/bin/gmx -# Data prefix: /home/simon/miniconda3/envs/__gromacs@2019.1 -# Working dir: /tmp/tmprwcs9m2t/job_working_directory/000/17/working +# 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: # -# GROningen Mixture of Alchemy and Childrens' Stories +# Glycine aRginine prOline Methionine Alanine Cystine Serine # @ title "GROMACS Energies" @ xaxis label "Time (ps)"