Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
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Updated: Aug 29, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
1Institute of Physical Chemistry, Prague Institute of Chemical Technology, 166 28 Praha 6, Czech Republic. kolafa@cesnet.cz
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 (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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