Dl_POLY

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

To get access to our installations, you need to register for an individual academic license for DL_POLY_4 at https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx. After registration, you can send your registration confirmation to support@nsc.liu.se. You can also allow us to register your details at the registration site.

Installations on NSC systems

Tetralith and Sigma

DL_POLY is available via the module system on Tetralith and Sigma. For more information about available versions, please see the Tetralith and Sigma Software list.

Example batch script

#!/bin/bash
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy
#SBATCH -n 32
#SBATCH -N 1
#SBATCH -t 00:30:00

ml dl_poly/4.09-nsc1
dlpoly.run        #This example assumes you submit this script from your working directory