Constraint stabilization
US7769571B2 · kind B2 · utility
7Cited by
1References
15Claims
0Family size
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Key dates
| Filing date | Oct 1, 2007 |
| Grant date | Aug 3, 2010 |
| Priority date | — |
| Expiry date | Aug 20, 2028 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C10/00
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
An improved constraint approach reduces the energy drift rate to acceptable levels. In an embodiment of this approach, massively parallel constrained velocity Verlet NVE (constant particle number, constant volume, constant energy) MD simulations can be run using single precision arithmetic with very low energy drift (e.g., ˜1 Kelvin per microsecond simulated time) using large timesteps (e.g., 2.5 fs) for typical systems and MD force fields.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.