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diff alchemical_run/gmx_fep.sh @ 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
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line diff
--- 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