# HG changeset patch # User chemteam # Date 1575209699 18000 # Node ID 4dba9a5b74fc0c74b89f407f429864c52d74cdf1 # Parent 5642f48f5698ae04e8efae792bacb123c5f9b367 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 43df863472247b5da304627b6b863c47ab7d02fa" diff -r 5642f48f5698 -r 4dba9a5b74fc macros.xml --- a/macros.xml Wed Nov 20 11:13:22 2019 -0500 +++ b/macros.xml Sun Dec 01 09:14:59 2019 -0500 @@ -55,9 +55,6 @@ - - - diff -r 5642f48f5698 -r 4dba9a5b74fc sim.xml --- 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