NAMD

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 500,000 cores for the largest simulations.

Usage

Version	module name
2.14	namd/2.14
2.14	namd/2.14-gpu

Usage: srun $(which namd2) <input file> > <output file>
Alternate Usage: $(which charmrun) +p$SLURM_NTASKS $(which namd2) <input file> > <output file>

Links

For more information visit https://www.ks.uiuc.edu/Research/namd/