: An accelerated molecular dynamics simulation study
β Scribed by Miron, Radu A.; Fichthorn, Kristen A.
- Book ID
- 121335198
- Publisher
- The American Physical Society
- Year
- 2005
- Tongue
- English
- Weight
- 586 KB
- Volume
- 72
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
We have implemented the fast multipole algorithm (FMA) of Greengard and Rokhlin and incorporated it into the molecular dynamics program MD of Windemuth and Schulten, allowing rapid computation of the non-bonded forces acting in dynamical protein systems without truncation or other corruption of the
## Abstract We describe a complete implementation of allβatom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimization