path: root/cad/plugins/GROMACS/mdrunner.sh

#!/bin/sh -x

GMXLIB=$1
$2 -s $3.tpr -o $3.trr -e $3.edr -c $3-out.gro -g $3-mdrun.log $4 $5 >$3-mdrun-stdout.txt 2>$3-mdrun-stderr.txt