Tuesday, May 01, 2007

SGE script to submit amber

#!/bin/bash
#$ -V
#$ -cwd
#$ -pe mpich 4
/opt/mpich/intel/bin/mpirun -np $NSLOTS -machinefile $TMPDIR/machines /share/apps/amber9/exe/sander.MPI -O -i min1.in -o min1.out -p 1jso.top -r 1jso_min1.rst -c 1jso.crd -ref 1jso.crd

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