#!/bin/bash

for index in 1;
do
	TRAJ=26-50ns_noWAT_800frames_wATP_hept_1.nc

	cp mdins/* .	
	mpirun -np 4 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_${index}.dat -do FINAL_DECOMP_MMPBSA_${index}.dat -sp ../1XCK_hept_MGATP_noWAT.prmtop -cp ../1XCK_hept_MGATP_noWAT.prmtop -rp ../1XCK_hept_noWAT_noA_MGATP.prmtop -lp ../1XCK_chainA_MGATP_noWAT.prmtop -y ${TRAJ} -use-mdins 
done