Introduction and Licensing

NAMD is a molecular dynamics program designed for parallel computation. Full and efficient treatment of electrostatic and van der Waals interactions are provided via the Particle Mesh Ewald algorithm. NAMD interoperates with CHARMM and X-PLOR as it uses the same force field and includes a rich set of MD features (multiple time stepping, constraints, and dissipatitve dynamics). More information is available from the Theoretical Biophysics Group at the University of Illinois.

NAMD Molecular Dynamics Software Non-Exclusive, Non-Commercial Use License

Running NAMD at LRZ

The module package controls access to all software at LRZ. To use the default version of NAMD on LRZ systems, type:

module load namd
mpiexec -n number_of_tasks namd2 myinput-filename.namd



If you have any questions or problems with NAMD installed on the different LRZ platforms, please don't hesitate to contact LRZ HPC support staff .