comparison test-data/outp.xvg @ 14:1d4dd4f908d4 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 2f3d14b4f200100881e362b0f3b97f0e8a36d1f3"

13:2c349b027a01

# This file was created Tue May 19 15:42:53 2020
# Created by:
#                      :-) GROMACS - gmx energy, 2019.1 (-:
# 
# 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
# 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
#
@    title "GROMACS Energies"
@    xaxis  label "Time (ps)"
@    yaxis  label "(kJ/mol)"
@TYPE xy

14:1d4dd4f908d4

# 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