#!/bin/bash
#PBS -o amber.log
#PBS -e amber.err
#PBS -l walltime=120:00:00
#PBS -l nodes=1:ppn=4
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/lib/
export PATH=$PATH:/usr/local/amber9/exe
export PATH=:/path/to/mpiexec
cd $PBS_O_WORKDIR
mpiexec --mca btl_tcp_if_include eth0 -np 4 sander.MPI \
-i min1.in \
-p 2y.top \
-c 2y2.crd \
-ref 2y2.crd \
-o min1.out \
-x min1.crd \
-r min1.rst \
-inf min1.info
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Received on Thu Jan 07 2010 - 06:30:05 PST
