#!/bin/bash
#PBS -P h77
#PBS -l walltime=50:00:00
#PBS -l vmem=16GB
#PBS -l ncpus=8
#PBS -l software=amber
#PBS -wd

module remove adf intel-cc
module load gaussian/g09a02
module load amber/12

sander -O -i qm-mm_eq.in -p solvated_6azaC.top -c qm-mm_dftb_1.rst -x qm-mm_eq_gau.mdcrd -r qm-mm_eq_gau.rst -o qm-mm_eq_gau.out