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Nanoscale Molecular Dynamics (NAMD, formerly Not Another Molecular Dynamics Program)[1] is computer software for molecular dynamics simulation, written using the Charm++ parallel programming model (not to be confused with CHARMM). It is noted for its parallel efficiency and is often used to simulate large systems (millions of atoms).[2] It has been developed by the collaboration of the Theoretical and Computational Biophysics Group (TCB) and the Parallel Programming Laboratory (PPL) at the University of Illinois Urbana–Champaign.
| Developer(s) | University of Illinois Urbana–Champaign: Theoretical and Computational Biophysics Group (TCBG), Parallel Programming Laboratory (PPL) |
|---|---|
| Initial release | 1995 |
| Stable release | 2.14
/ August 5, 2020 |
| Repository | |
| Written in | C++ |
| Operating system | Cross-platform: Windows, Linux, macOS, Unix |
| Platform | x86, x86-64 |
| Available in | English |
| Type | Molecular dynamics simulation |
| License | Proprietary, freeware for noncommercial use |
| Website | www |
It was introduced in 1995 by Nelson et al. as a parallel molecular dynamics code enabling interactive simulation by linking to the visualization code VMD. NAMD has since matured, adding many features and scaling beyond 500,000 processor cores.[3]
NAMD has an interface to quantum chemistry packages ORCA and MOPAC, as well as a scripted interface to many other quantum packages.[4] Together with Visual Molecular Dynamics (VMD) and QwikMD,[5] NAMD's interface provides access to hybrid QM/MM simulations in an integrated, comprehensive, customizable, and easy-to-use suite.[6]
NAMD is available as freeware for non-commercial use by individuals, academic institutions, and corporations for in-house business uses.
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