#!/bin/bash 
source /home/soft/amber14/amber.sh

export topo=./acetone.top
export inicoor=./acetone.crd
export EXE=/home/soft/amber14/bin/pmemd.cuda_SPFP

#=== MINIMIZA ================================
date

$EXE -O -i min_1.in -o min_1.out -p $topo -c $inicoor -ref $inicoor -r min_1.rst

$EXE -O -i min_2.in -o min_2.out -p $topo -c min_1.rst -ref min_1.rst -r min_2.rst


#==== EQUILIBRA ============================================

export coor=./min_2.rst

$EXE -O -i nvt.in -o nvt.out -p $topo -c $coor -ref $coor -r nvt.rst -x nvt.trj -e nvt.ene -inf infomd_nvt

$EXE -O -i npt.in -o npt.out -p $topo -c nvt.rst -ref nvt.rst -r npt.rst -x npt.trj -e npt.ene -inf infomd_npt

#====================================




