Mercurial > repos > chemteam > gmx_em

diff minim.xml @ 7:759bfb8fef0d 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 14:06:01 +0000
parents 0d855119e896
children 5de8b11fe8df
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line diff
--- a/minim.xml	Wed Nov 20 16:04:15 2019 +0000
+++ b/minim.xml	Sun Dec 01 14:06:01 2019 +0000
@@ -18,7 +18,7 @@
         ln -s '$top_input' ./top_input.top &&
   
         gmx grompp -f ./minim.mdp -c ./solv_ions.gro -r ./solv_ions.gro -p ./top_input.top -o em.tpr &>> verbose.txt &&
-        gmx mdrun -deffnm em &>> verbose.txt
+        gmx mdrun -nt "\${GALAXY_SLOTS:-4}" -deffnm em &>> verbose.txt
         
     ]]></command>
         <configfiles>