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NAMD

NAMD

Apr 28, 2022

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/