期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 25, 期 3, 页码 335-342出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.10385
关键词
always stable predictors corrector; induced dipole; polarizability; molecular dynamics; time reversibility
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 (2n - 1)th order, where n is the predictor length. The method is easy to implement, efficient, accurate, and suitable for any model of polarizability. (C) 2003 Wiley Periodicals, Inc.
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