Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print
Typ dokumentu časopisecké články
PubMed
14696069
DOI
10.1002/jcc.10385
Knihovny.cz E-zdroje
- Publikační typ
- časopisecké články MeSH
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.
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