NAMD - Scalable Molecular Dynamics

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Parallel Programming Laboratory

Bionumerics Research Group

NAMD, recipient of a 2002 Gordon Bell Award, 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 processors on high-end parallel platforms and tens of processors on commodity clusters using gigabit ethernet. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR. NAMD is distributed free of charge with source code. You can build NAMD yourself or download binaries for a wide variety of platforms. Our tutorials show you how to use NAMD and VMD for biomolecular modeling.

NAMD reference paper: Scalable molecular dynamics with NAMD.

Other Spotlights

Spotlight: NAMD More Powerful (Oct 2006)

A ribosome and a much smaller titin I27 domain near a supercomputer and a laptop

image size: 285.6KB
made using VMD

The computer processor is the workhorse of biomolecular modeling, with NAMD the plow to which a single processor or a team of thousands may be hitched. The recent release of NAMD 2.6 has extended the drawbar to harness the power of several thousand processors: 2000 on a Cray XT3 and 8,000 on an IBM Blue Gene/L. This permits the efficient simulation of an entire ribosome, the cell's protein factory, comprising 3,000,000 atoms when solvated. But the features and increased performance of NAMD 2.6 are also available to the scientist with only a laptop, on which a domain of the muscle protein titin (10,000 atoms solvated) can be readily simulated. NAMD has also become more versatile, supporting more force fields (OPLS, CHARMM with CMAP cross terms), calculating free energies, and executing customizable replica exchange simulations. In addition, NAMD can now be called from the structure analysis program VMD to calculate, for example, interaction energies between protein domains. Like increased horsepower in transportation, increased simulation power opens new routes, routes to study entire systems of biopolymers like the ribosome, not just one piece.

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Spotlight: NAMD More Powerful (Oct 2006)

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