Amber

MPI

#!/bin/bash
#SBATCH --job-name=my_amber_mpi_job
#SBATCH --output=output.txt
#SBATCH --ntasks=40
#SBATCH --time=3-00:00:00
#SBATCH --account=my_account
#SBATCH --partition=cpucourt
 
module purge
module load amber/20/mpi
export DO_PARALLEL="mpirun -np $SLURM_NTASKS"
MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa_T5WT+TMA.csv -sp sys.prmtop -cp complex.prmtop -rp rec.prmtop -l lig.prmtop -y Rep0+1+2+3.nc