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changeset 1:453311042f29 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/free_energy commit 4c75f8d26505d221d4144f4ae7d2fb7698fbe4ab"
author chemteam
date Mon, 18 Nov 2019 09:52:01 -0500
parents 19d1d4c30402
children c1bcdba99bb3
files alchemical_analysis/test-data/Free_energy_change_dF(t).txt alchemical_analysis/test-data/data.tar alchemical_run/gmx_fep.sh
diffstat 3 files changed, 12 insertions(+), 0 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/alchemical_analysis/test-data/Free_energy_change_dF(t).txt	Mon Nov 18 09:52:01 2019 -0500
@@ -0,0 +1,11 @@
+   Time (ps)    Forward (kcal/mol)         Time (ps)    Reverse (kcal/mol)
+      50.0       6.818 +- 0.423                0.0       4.777 +- 0.174
+     100.0       5.623 +- 0.339               50.0       4.274 +- 0.187
+     150.0       5.071 +- 0.296              100.0       4.549 +- 0.199
+     200.0       5.131 +- 0.265              150.0       4.838 +- 0.216
+     250.0       4.806 +- 0.240              200.0       4.562 +- 0.232
+     300.0       5.004 +- 0.219              250.0       4.632 +- 0.259
+     350.0       4.771 +- 0.202              300.0       4.809 +- 0.286
+     400.0       4.852 +- 0.191              350.0       4.657 +- 0.304
+     450.0       4.918 +- 0.182              400.0       4.726 +- 0.344
+     500.0       4.777 +- 0.174              450.0       4.138 +- 0.463
Binary file alchemical_analysis/test-data/data.tar has changed
--- a/alchemical_run/gmx_fep.sh	Mon Nov 11 13:20:39 2019 -0500
+++ b/alchemical_run/gmx_fep.sh	Mon Nov 18 09:52:01 2019 -0500
@@ -12,6 +12,7 @@
 FREE_ENERGY=`pwd`
 MDP=$FREE_ENERGY/MDP
 
+set -e
 
 for i in `seq 0 $lam`
  do