#!/bin/bash
#SBATCH --job-name=gmxMMPBSA-v1.5.6_test
#SBATCH --partition=rome
#SBATCH --time=30:00
#SBATCH --ntasks-per-node=8
#SBATCH --nodes=1

module load gcc/10.2.0 miniconda3/4.8.2

source $CONDA_PROFILE/conda.sh

conda activate /mnt/apps/prebuilt/gmxMMPBSA

gmx_MMPBSA_test -n $SLURM_NTASKS