diff test-data/md_0_1.xvg @ 10:07d3925e6141 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 16:53:15 +0000
parents 1e14b4e465dd
children
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--- a/test-data/md_0_1.xvg	Fri May 08 11:28:08 2020 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,37 +0,0 @@
-# This file was created Sat Nov  9 15:20:20 2019
-# Created by:
-#                      :-) GROMACS - gmx energy, 2019.1 (-:
-# 
-# Executable:   /home/simon/miniconda3/envs/gmx/bin/gmx
-# Data prefix:  /home/simon/miniconda3/envs/gmx
-# Working dir:  /home/simon/Repos/galaxy-tools-compchem/tools/gromacs
-# Command line:
-#   gmx energy -f test-data/md_0_1.edr -o xvg5.xvg
-# gmx energy is part of G R O M A C S:
-#
-# Gromacs Runs One Microsecond At Cannonball Speeds
-#
-@    title "GROMACS Energies"
-@    xaxis  label "Time (ps)"
-@    yaxis  label "(kJ/mol), (K)"
-@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 "Temperature"
-    0.000000  -593300.312500  -497358.281250  300.761719
-    0.100000  -592522.125000  -497450.843750  298.032074
-    0.200000  -593496.500000  -497942.718750  299.544647
-    0.300000  -593921.062500  -497878.187500  301.077850
-    0.400000  -593262.062500  -497926.406250  298.860870
-    0.500000  -593674.437500  -498809.312500  297.385773
-    0.600000  -594222.062500  -498825.562500  299.051605
-    0.700000  -593496.625000  -498020.125000  299.302399
-    0.800000  -593813.875000  -498131.031250  299.949219
-    0.900000  -594351.437500  -498515.812500  300.428131
-    1.000000  -595232.000000  -499672.000000  299.564087