NAMD
| NAMD | |
|---|---|
| Basic data
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| developer | Cooperation project at the University of Illinois at Urbana-Champaign |
| Publishing year | 1995 |
| Current version | 2.12 (December 22, 2016) |
| operating system | Windows , macOS , Linux |
| programming language | C ++ |
| category | Simulation software |
| License | proprietary |
| German speaking | No |
| www.ks.uiuc.edu/Research/namd | |
NAMD ( Na noscale M olecular D ynamics program ) is a program for the simulation of molecular dynamic processes that is being developed at the University of Illinois at Urbana-Champaign as a cooperation project between the Theoretical and Computational Biophysics Group (TCB) and the Parallel Programming Laboratory (PPL) . A special feature of NAMD is the underlying parallel programming model Charm ++ , which is developed by the Parallel Programming Laboratory (PPL) and allows NAMD to be scaled up to tens of thousands of processors .
NAMD was developed by the biophysicist Klaus Schulten and the computer scientists Robert Skeel and Laxmikant V. Kale .
Supported force fields
In contrast to GROMACS , AMBER or CHARMM, NAMD itself does not have its own force field. However, the force fields of the three software packages mentioned are supported and can be integrated relatively easily for simulation runs. NAMD uses the CHARMM force field as the standard force field, whereby all versions are supported. The compatibility with several force fields makes it possible to calculate a much larger field of molecules than would be possible with a single force field, since the same molecules are not always parameterized in every force field.
Web links
Individual evidence
- ↑ NAMD 2.12 Announcement. Retrieved January 16, 2017 .
- ↑ Software Downloads: Version 2.12 (2016-12-22) Platforms. Retrieved January 16, 2017 .
- ↑ James C. Phillips, Rosemary Braun, Wei Wang, James Gumbart, Emad Tajkhorshid, Elizabeth Villa, Christophe Chipot, Robert D. Skeel, Laxmikant Kalé, Klaus Schulten: Scalable molecular dynamics with NAMD . In: J Comput Chem . tape 26 , no. 16 , 2005, pp. 1781-1802 , doi : 10.1002 / jcc.20289 , PMID 16222654 .