Mercurial > repos > chemteam > gmx_sim

diff sim.xml @ 3:4dba9a5b74fc 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 09:14:59 -0500
parents 5642f48f5698
children cdaed42b4223
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line diff
--- a/sim.xml	Wed Nov 20 11:13:22 2019 -0500
+++ b/sim.xml	Sun Dec 01 09:14:59 2019 -0500
@@ -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