#!/bin/bash
#SBATCH --job-name=mdanalysis
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=20G
#SBATCH --qos=cpu
#SBATCH --partition=cpu
#SBATCH --time=0-01:00:00
##SBATCH --account=<account>

module load gnu7/7.3.0
module load python/3.7.2

module load miniconda3
source "$CONDA_PREFIX/etc/profile.d/conda.sh"
conda activate mdanalysis-2.3.0

python --version
python3 Dihedral_analysis-MDA.py

conda deactivate