#!/bin/bash
#PBS -l mem=16gb
#PBS -l nodes=1:ppn=8
#PBS -l walltime=160:00:00
#PBS -q sstar
#PBS -N adforc_blyp
#PBS -d .

cd $PBS_O_WORKDIR

source /usr/local/modules/init/bash
module load amber
module load openmpi/x86_64/gnu/1.4.4
export ORCAHOME=/lustre/projects/p012_swin/mahmed/orca_2.9.1/orca_2_9_1_linux_x86-64
export PSM_SHAREDCONTEXTS_MAX=4

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