[gmx-users] (no subject)

[vidhya sankar]

Dear Gromacs user , I Write  Some linux       .sh  programming to automate grompp and mdrun process in Clustering  which is as Follows 

Could Any one of you  point out the error in following  script files ?   is it correct or not. 


#!/bin/bash
#! -l nodes=1:ppn=4
# load the modules
# preproc
source="/usr/local/plumedmpigromacs/bin" 
GROMPP="/usr/local/plumedmpigromacs/bin/grompp_mpi_d"
MDRUN="/usr/local/plumedmpigromacs/bin/mdrun_mpi_d"
$GROMPP -f npt_umbrella.mdp -c conf0.gro -p topol.top -n index0.ndx -o 232npt0.tpr -maxwarn 1 -po mdout0.mdp  &>/dev/null
mpirun -np 4 $MDRUN -deffnm 232npt0 -cpi 232npt0_prev.cpt  &>/dev/null
#exit
# preproc
source="/usr/local/plumedmpigromacs/bin" 
GROMPP="/usr/local/plumedmpigromacs/bin/grompp_mpi_d"
MDRUN="/usr/local/plumedmpigromacs/bin/mdrun_mpi_d"
$GROMPP -f npt_umbrella.mdp -c conf153.gro -p topol.top -n index153.ndx -o 232npt153.tpr -maxwarn 1 -po mdout153.mdp  &>/dev/null
mpirun -np 4 $MDRUN -deffnm 232npt153 &>/dev/null
#exit

Thanks in Advance 
With Regards 

S. Vidhya sankar