#!/bin/bash

for index in 1;
do
	#TRAJ=30-50ns_noWAT_500frames_chain_${index}.mdcrd 
        #TRAJ=30-50ns_noWAT_2000frames_chain_${index}.mdcrd
	TRAJ=test.mdcrd

	
	mpirun -np 8 MMPBSA.py.MPI -O -i ../mmpbsa_apo.in -o FINAL_RESULTS_${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