#! /bin/bash


CORES=8

MMPBSA_IN="../mmpbsa_per_res_decomp.in"
SP="../1XCK_MGATP_noWAT_mb2.prmtop"
CP="../1XCK_MGATP_noWAT_mb2.prmtop"
RP="../1XCK_chainA_ATP_noWAT_mb2.prmtop"
LP="../1XCK_MGATP_allNotA_noWAT_mb2.prmtop"


for index in 1;
do
        TRAJ=30-50ns_200frames_ATP_noWAT.nc
        mpirun -n $CORES MMPBSA.py.MPI -O -i ${MMPBSA_IN} -o FINAL_RESULTS_${index}.dat -do FINAL_DECOMP_MMPBSA_${index}.dat -sp ${SP} -cp ${CP} -rp ${RP} -lp ${LP} -y ${TRAJ} -use-mdins 
done