DOI: 10.1002/jcc.10385. Time‐reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules

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

10.1002/jcc.10385

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractAn 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. © 2003 Wiley Periodicals, Inc. J Comput Chem 25: 335–342, 2004

Bibliography

Kolafa, J. (2003). Timeâreversible always stable predictorâcorrector method for molecular dynamics of polarizable molecules. Journal of Computational Chemistry, 25(3), 335â342. Portico.

Authors 1

Jiří Kolafa (first)

References 22 Referenced 196

10.1016/0021-9991(77)90028-6
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{'key': 'e_1_2_7_8_2', 'author': 'Genzer J.', 'journal-title': 'J Mol Liq'} / J Mol Liq by Genzer J.
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{'key': 'e_1_2_7_15_2', 'volume-title': 'Understanding Molecular Simulation', 'author': 'Frenkel D.', 'year': '2002'} / Understanding Molecular Simulation by Frenkel D. (2002)
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{'key': 'e_1_2_7_17_2', 'volume-title': 'Numerical Initial Values Problems in Ordinary Differential Equations', 'author': 'Gear C. W.', 'year': '1971'} / Numerical Initial Values Problems in Ordinary Differential Equations by Gear C. W. (1971)
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10.1002/(SICI)1096-987X(199805)19:7<726::AID-JCC4>3.0.CO;2-S

Dates

Type	When
Created	21 years, 7 months ago (Dec. 24, 2003, 4 a.m.)
Deposited	1 year, 10 months ago (Oct. 16, 2023, 7:32 p.m.)
Indexed	1 month, 1 week ago (July 8, 2025, 3:44 a.m.)
Issued	21 years, 8 months ago (Dec. 12, 2003)
Published	21 years, 8 months ago (Dec. 12, 2003)
Published Online	21 years, 8 months ago (Dec. 12, 2003)
Published Print	21 years, 6 months ago (Feb. 1, 2004)

Funders 0

None

BibTeX

@article{Kolafa_2003, title={Time‐reversible always stable predictor–corrector method for molecular dynamics of polarizable molecules}, volume={25}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.10385}, DOI={10.1002/jcc.10385}, number={3}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Kolafa, Jiří}, year={2003}, month=dec, pages={335–342} }

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