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view test-data/outp.xvg @ 22:b46d4b4d995c draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author chemteam
date Mon, 24 Oct 2022 22:33:25 +0000
parents 1b46398cc8ca
children
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# 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
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Potential"
@ s1 legend "Total Energy"
@ s2 legend "Conserved En."
    0.000000  -875.856201  -565.607910  -561.483948
    0.100000  -937.817383  -652.096558  -563.097961
    0.200000  -1076.080811  -764.079712  -564.585632
    0.300000  -1128.099854  -869.548645  -563.387207
    0.400000  -1194.588623  -941.101868  -563.371216
    0.500000  -1229.046509  -942.665039  -564.364685
    0.600000  -1304.865845  -1042.604736  -565.530396
    0.700000  -1355.996216  -1110.028687  -566.059509
    0.800000  -1339.003906  -1115.218750  -566.635681
    0.900000  -1310.706909  -1073.441406  -566.569702
    1.000000  -1306.671997  -1089.731323  -566.253174