NAMD Installations on Tetralith & Sigma

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.

Official homepage: www.ks.uiuc.edu/Research/namd/

How to run

A simple batch script:

  #!/bin/bash
  #SBATCH -n 32
  #SBATCH -t 12:00:00
  #SBATCH -J jobname
  #SBATCH -A SNIC-xxx-yyy

  ml namd/2.12-nsc1-intel-2018a-eb 
  mpprun namd2 your_inputfile.namd > output.txt