Mercurial > repos > chemteam > gmx_sim

diff sim.xml @ 3:83d787befb8b draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa"
author chemteam
date Sun, 01 Dec 2019 14:05:14 +0000
parents c22ee25f4092
children fc287161befc
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line diff
--- a/sim.xml	Wed Nov 20 16:06:27 2019 +0000
+++ b/sim.xml	Sun Dec 01 14:05:14 2019 +0000
@@ -44,7 +44,7 @@
             -o outp.tpr &>> verbose.txt &&
 
 
-        gmx mdrun -deffnm outp &>> verbose.txt
+        gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm outp &>> verbose.txt
  
         #if $outps.str == 'pdb' or $outps.str == 'both'
             && gmx editconf -f outp.gro -o outp.pdb &>> verbose.txt