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Code Block
titlegromacs.sh
#!/bin/bash

#PBS -l nodes=4:ppn=8
#PBS -N gromacscurcumin8

 
module load gromacs/gcc-5.1.4
module load openmpi/gcc-2.0.1

mpiexec mdrun_mpi -v -s $PBS_O_WORKDIR/gromacscurcumin8.tpr -deffnm gromacso $PBS_O_WORKDIR/curcumin8.trr -g $PBS_O_WORKDIR/curcumin8.log

 

 

Info
titleNotes
  1. The TPR file must be located at the same path/folder with the job script.
  2. To submit the job, use the following command: $ qsub -q <queue> gromacs.sh . Replace <queue> with the current available queue (i.e. razi or haitham)