Namd

NAMD is a molecular dynamics program and it's been developed by the Theoretical and Computational Biophysics Group (TCB) and the Parallel Programming Laboratory (PPL) at the University of Illinois at Urbana–Champaign. More information can be found at here or the Wikipedia page here

It is written using the Charm++ parallel programming model. More information can be found here.

Versions

The following versions are installed:

2.13 multicore-cuda (default)
2.13 multicore
2.13 singlecore

Loading the module

The module can be loaded using one of the following depending on your needs.

module load apps/namd/2.13-multicore-cuda
module load apps/namd/2.13-multicore
module load apps/namd/2.13-singlecore