diff test-data/outp.xvg @ 0:26467f738ed4 draft

planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/outp.xvg	Tue Jul 12 12:48:09 2022 +0000
@@ -0,0 +1,37 @@
+# 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