# HG changeset patch # User chemteam # Date 1575209742 18000 # Node ID 8d4c8a79eaddf13f7363d00999e47d876a353847 # Parent 6b79ed3d924d9ac12c6438920a1fa87a8c2cb3da "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa" diff -r 6b79ed3d924d -r 8d4c8a79eadd macros.xml --- a/macros.xml Wed Nov 20 11:11:05 2019 -0500 +++ b/macros.xml Sun Dec 01 09:15:42 2019 -0500 @@ -55,9 +55,6 @@ - - - diff -r 6b79ed3d924d -r 8d4c8a79eadd minim.xml --- 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 ]]>