#!/bin/bash

for index in 1 2 3 4 5 6;
do
	TRAJ=30-50ns_noWAT_500frames_chain_${index}.mdcrd 
        #TRAJ=30-50ns_noWAT_2000frames_chain_${index}.mdcrd

	index="test"
	
	mpirun -np 2 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp.in -o FINAL_RESULTS_${index}.dat -do FINAL_DECOMP_MMPBSA_${index}.dat -sp ../1XCK_chainAB_noWAT.prmtop -cp ../1XCK_chainAB_noWAT.prmtop -rp ../1XCK_chainA_noWAT.prmtop -lp ../1XCK_chainA_noWAT.prmtop -y ${TRAJ}
done