Numerical methods for molecular dynamics. [Annual report, April 1, 1991--March 31, 1993] [electronic resource].
- Arlington, Va. : National Science Foundation (U.S.), 1993.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- 19 pages : digital, PDF file
- Additional Creators:
- University of Illinois at Urbana-Champaign, National Science Foundation (U.S.), and United States. Department of Energy. Office of Scientific and Technical Information
- Restrictions on Access:
- Free-to-read Unrestricted online access
- The objective is to find numerical algorithms suitable for large parallel computers that can much more efficiently model the dynamics of macromolecules such as proteins, DNA, and lipids. Emphasis is on the use of integration schemes, notably symplectic schemes, that can use large time steps to produce qualitatively correct simulations for long-time integrations. The goal is to obtain the desired information with the least computational effort, and the methodology is to use mathematical analysis and computational experiments on model problems. The techniques developed are to be tested on realistic molecular models as part of a different, complementary research project involving software development. Among the techniques to be considered, the better known ones are multiple time steps, constraint dynamics, and fast Coulomb solvers.
- Report Numbers:
- E 1.99:doe/er/25099--2
- Other Subject(s):
- Published through SciTech Connect.
- Type of Report and Period Covered Note:
- Annual; 12/31/1992 - 12/31/1992
- Funding Information:
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