✦ LIBER ✦
Time-reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules
✍ Scribed by Jiří Kolafa
- Publisher
- John Wiley and Sons
- Year
- 2003
- Tongue
- English
- Weight
- 184 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
An improved method for classic molecular dynamics of polarizable molecules is proposed. The method uses a predictor, one evaluation of the electrostatic field per integration step, and relaxation (damping). The self‐consistent solution is approximated with error of the second order (with respect to the timestep). The time reversibility (long‐time energy conservation) error is of the (2__n__ − 1)th order, where n is the predictor length. The method is easy to implement, efficient, accurate, and suitable for any model of polarizability. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 335–342, 2004