SIMPLE BIAS POTENTIAL FOR BOOSTING MOLECULAR-DYNAMICS WITH THE HYPERDYNAMICS SCHEME

Authors
STEINER MM GENILLOUD PA WILKINS JW
Citation
Mm. Steiner et al., SIMPLE BIAS POTENTIAL FOR BOOSTING MOLECULAR-DYNAMICS WITH THE HYPERDYNAMICS SCHEME, Physical review. B, Condensed matter, 57(17), 1998, pp. 10236-10239
Citations number
4
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
57
Issue
17
Year of publication
1998
Pages
10236 - 10239
Database
ISI
SICI code
0163-1829(1998)57:17<10236:SBPFBM>2.0.ZU;2-D
Abstract
Two modifications of Voter's hyperdynamics scheme offer significant sp eedup of molecular dynamics simulations. (1) A simple construction of the bias potential-a few tens of lines of code-is validated for three systems. (2) A local construction of the bias potential permits the us e of intuition to further improve the statistical error. These results suggest widespread applicability and the possibility of overcoming th e unfavorable exponential scaling of molecular dynamics simulations as the temperature is lowered. [S0163-1829(98)03917-4].