Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules

. 2004 Feb ; 25 (3) : 335-42.

Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print

Typ dokumentu časopisecké články

Perzistentní odkaz   https://www.medvik.cz/link/pmid14696069

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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