AMBER (Assisted Model Building with Energy Refinement) is a package of molecular simulation programs.

Documentation

AMBER home page

Slurm scripts

Without GPU support

#!/bin/bash
#SBATCH --time=1:00:00
#SBATCH --partition=norm
#SBATCH --ntasks=8
module load amber
mpirun pmemd.MPI -O -i mdin -o mdout -inf mdinfo -x mdcrd -r restrt

With GPU's allocated

#!/bin/bash
#SBATCH --time=1:00:00
#SBATCH --partition=gpu
#SBATCH -gres=gpu:v100:1
#SBATCH --ntasks=8
module load amber
mpirun pmemd.MPI -O -i mdin -o mdout -inf mdinfo -x mdcrd -r restrt