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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made with VMD

Virus capsids, specialized protein shells that encase the genome of viral pathogens, play critical roles in regulating viral infection, and are, thus, of great pharmacological interest as drug targets. In particular, small-molecule drugs (typically <900 Da) represent a promising antiviral strategy, and a number of such compounds have been developed to inhibit virus capsids by interfering with their assembly and uncoating processes. Importantly, to explain the mechanisms by which drugs disrupt capsid function, as well as to successfully design novel therapeutics, the interactions of drug molecules with their capsid targets must be studied at full chemical detail. Toward this end, all-atom molecular dynamics simulations are emerging as an essential technique to investigate the effects of small-molecule drugs on capsid structure and dynamics. Research presented in a recent Perspective applying simulations in NAMD to study drug-bound hepatitis B virus (HBV) and human immunodeficiency virus type 1 (HIV-1) capsids suggests the types of valuable chemical and physical information computational approaches can reveal, and underscores the importance of simulating, not isolated capsid proteins, but functional assemblies up to the level of complete capsids. Notably, through analysis with VMD, the study found that binding of the drug HAP1 to the HBV capsid causes global structural changes that subtly alter the overall capsid shape, including a flattening of capsid curvature. Further, the study found that the binding of the drug PF74 to the HIV-1 capsid imposes rigidity and causes shifts in allosteric communication pathways connecting distant regions of the capsid protein. The authors of the Perspective anticipate that many other such exciting discoveries regarding virus capsid function and their use as drug targets lie just ahead on the horizon, and molecular dynamics simulations will drive these discoveries pending a series of notable advancements in computational methodology.

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

Sparing healthy microbes while using a novel antibiotic
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