Repository 'gmx_trj'
hg clone https://toolshed.g2.bx.psu.edu/repos/chemteam/gmx_trj

Changeset 13:0f2ced72d16f (2022-03-22)
Previous changeset 12:aefa274e0126 (2022-03-14) Next changeset 14:72459c3ea5f6 (2022-04-13)
Commit message:
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
modified:
test-data/outp.tabular
test-data/outp.xvg
b
diff -r aefa274e0126 -r 0f2ced72d16f test-data/outp.tabular
--- a/test-data/outp.tabular Mon Mar 14 10:36:56 2022 +0000
+++ b/test-data/outp.tabular Tue Mar 22 17:39:22 2022 +0000
b
@@ -1,11 +1,11 @@
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-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
+0.000000 615.943726 310.248291 -565.607910
+0.100000 546.932983 285.720825 -652.096558
+0.200000 455.540436 312.001129 -764.079712
+0.300000 399.011078 258.551208 -869.548645
+0.400000 375.411926 253.486740 -941.101868
+0.500000 341.939514 286.381439 -942.665039
+0.600000 311.339386 262.261047 -1042.604736
+0.700000 267.376160 245.967499 -1110.028687
+0.800000 281.326874 223.785217 -1115.218750
+0.900000 272.021881 237.265472 -1073.441406
+1.000000 304.201172 216.940704 -1089.731323
b
diff -r aefa274e0126 -r 0f2ced72d16f test-data/outp.xvg
--- a/test-data/outp.xvg Mon Mar 14 10:36:56 2022 +0000
+++ b/test-data/outp.xvg Tue Mar 22 17:39:22 2022 +0000
b
@@ -1,15 +1,15 @@
-# This file was created Mon Jun  7 09:13:14 2021
+# This file was created Mon Mar 21 18:17:18 2022
 # Created by:
-#                 :-) GROMACS - gmx energy, 2021.1-MODIFIED (-:
+#                 :-) GROMACS - gmx energy, 2022-conda_forge (-:
 # 
-# 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
+# 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:
 #
-# Glycine aRginine prOline Methionine Alanine Cystine Serine
+# Green Red Orange Magenta Azure Cyan Skyblue
 #
 @    title "GROMACS Energies"
 @    xaxis  label "Time (ps)"