#!/bin/bash


for index in 1;
do
	MMPBSA.py --clean
	TRAJ=30-50ns_noWAT_500frames_wATP_chain_${index}.mdcrd 

	#mpirun -np 2 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_${index}.dat -do FINAL_DECOMP_MMPBSA_${index}.dat -sp ../1XCK_chainAB_ATP_noWAT.prmtop -cp ../1XCK_chainAB_ATP_noWAT.prmtop -rp ../1XCK_chainA_MGATP_noWAT.prmtop -lp ../1XCK_chainA_MGATP_noWAT.prmtop -y ${TRAJ} -make-mdins

	cp mdins/* .
	
 	index="TEST"
	mpirun -np 2 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_${index}.dat -do FINAL_DECOMP_MMPBSA_${index}.dat -sp ../1XCK_chainAB_ATP_noWAT.prmtop -cp ../1XCK_chainAB_ATP_noWAT.prmtop -rp ../1XCK_chainA_MGATP_noWAT.prmtop -lp ../1XCK_chainA_MGATP_noWAT.prmtop -y ${TRAJ} -use-mdins
	
done