#!/bin/bash

`rm _MMPBSA_*`
`cp mdins/* .`
TRAJ="30-50ns_noWAT_500frames_wATP_chain_1.mdcrd"
`mpirun -np 8 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_1.dat -do FINAL_DECOMP_MMPBSA_1.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`

`rm _*MMPBSA`
`cp mdins/* .`
TRAJ="30-50ns_noWAT_500frames_wATP_chain_2.mdcrd"

`mpirun -np 8 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_2.dat -do FINAL_DECOMP_MMPBSA_2.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`

`rm _*MMPBSA`
`cp mdins/* .`
TRAJ="30-50ns_noWAT_500frames_wATP_chain_3.mdcrd"

`mpirun -np 8 MMPBSA.py.MPI -O -i ../mmpbsa_per_res_decomp_ATP.in -o FINAL_RESULTS_3.dat -do FINAL_DECOMP_MMPBSA_3.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`