Mercurial > repos > chemteam > gmx_em

diff minim.xml @ 7:8d4c8a79eadd 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 09:15:42 -0500
parents 6b79ed3d924d
children dc98e5c8165a
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line diff
--- a/minim.xml	Wed Nov 20 11:11:05 2019 -0500
+++ b/minim.xml	Sun Dec 01 09:15:42 2019 -0500
@@ -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>