comparison test-data/outp.xvg @ 20:a66c193fafdb draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"

19:1a5991ec7ce1

# 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

20:a66c193fafdb

# This file was created Mon Mar 21 18:17:18 2022
# Created by:
#                 :-) GROMACS - gmx energy, 2022-conda_forge (-:
# 
# 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:
#
# Green Red Orange Magenta Azure Cyan Skyblue
#
@    title "GROMACS Energies"
@    xaxis  label "Time (ps)"
@    yaxis  label "(kJ/mol)"
@TYPE xy