Scripts

file – qsub.pbs

—-

#!/bin/sh
#PBS -N eEFA1A2
#PBS -l nodes=1:ppn=24
#PBS -l walltime=72000:00:00
#TASK TYPE MD
#TASK OBJECT Tyrosyl tRNA Synthetase
#TASK CONDITIONS 150 mM KCl, 37oC (310 K), 100ns
#TASK SOFTWARE Gromacs-5.0.4
#TASK COMMENTS MD

cd ${PBS_O_WORKDIR}

module load  gromacs/5.1.4 #(avail + 2 TAB)
mdrun_mpi -s md.tpr …..
—–
qsub qsub.pbs
rsh k3 [alt. ssh k3]