NAMD, recipient of a 2002 Gordon Bell Award, a 2012 Sidney Fernbach Award, and a 2020 Gordon Bell Prize, 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. 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.

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The eagerly awaited 2.7 release of NAMD includes GPU acceleration, downloadable binaries for Linux clusters with InfiniBand networks, grid-based forces and extra bond/angle/torsion conformational restraints for molecular dynamics flexible fitting (MDFF), and a major enhancement of both alchemical and conformational free energy methods. Alchemical calculations gradually alter the chemical structure of a molecule during a simulation, monitoring the consequences of creating and deleting atoms via either free energy perturbation or thermodynamic integration. A soft-core correction may be employed to circumvent singularities when atoms are created. Conformational calculations can probe structural rearrangements along an arbitrary number of collective variables, including distances between atoms or groups of atoms, distances projected along an axis or in a plane, angles, torsions, eigenvectors, gyration radii, coordination, root mean-square displacements, orientations, and alpha-helicity. New variables can be introduced without recompilation. Free energy surfaces or potentials of mean force can be constructed using metadynamics, the adaptive biasing force method, umbrella sampling, and steered molecular dynamics. The collective variables capability of NAMD has allowed the simulation of the illustrated hexameric helicase. In the simulation, a single strand of DNA passes through the central core while the hexamer translocates or "walks" along the DNA, a mechanical process driven by the energy of ATP hydrolysis.

Overview

Why NAMD? (in pictures)
How to Cite NAMD
Features and Capabilities
Performance Benchmarks
Publications and Citations
Credits and Development Team

Availability

Read the License
Download NAMD Binaries (also VMD)
Build from Source Code - Git access now available
Run at NCSA, SDSC, NICS, or Texas

Training

NAMD Developer Workshop in Urbana (August 19-20, 2019)
PRACE School on HPC for Life Sciences (June 10-13, 2019)
"Hands-On" Workshop in Pittsburgh (May 13-17, 2019)
Charm++ Workshop in Urbana (May 1-2, 2019)
Enhanced Sampling and Free-Energy Workshop (Sept 10-14, 2018)
NAMD Developer Workshop in Urbana (June 11-12, 2018)
"Hands-On" Workshop in Pittsburgh (May 21-25, 2018)
"Hands-On" QM/MM Simulation Workshop (April 5-7, 2018)
Older "Hands-On" Workshops

Support

Announcements

Documentation

Related Codes, Scripts, and Examples
NAMD Wiki (Recent Changes)
Older Documentation

News

AMBER force field use in NAMD for large scale simulation
NAMD GPU-resident benchmarks available
NAMD and VMD share in COVID-19 Gordon Bell Special Prize
NAMD reference paper published online
Coronavirus Simulations by U. Delaware Team
Coronavirus Simulations on Frontera Supercomputer
Breakthrough Flu Simulations
Oak Ridge Exascale Readiness Program
Prepping for Next-Generation Cray at NERSC
Supercomputing HIV-1 Replication
How GPUs help in the fight against staph infections
Computational Microscope Gets Subatomic Resolution
Opening New Frontiers in the Battle Against HIV/AIDS
HIV Capsid Interacting with Environment
Assembling Life's Molecular Motor
Older News Items