Energy-conserving molecular dynamics is not energy conserving

descriptionPublicationkeyboard_double_arrow_right Article , Preprint 01 Jan 2023Embargo end date: 01 Jan 2023 English Publisher:Royal Society of Chemistry (RSC)Journal:Physical Chemistry Chemical Physics, volume 25, pages 23,467-23,476 (issn: 1463-9076, eissn: 1463-9084,

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Authors: Lina Zhang; Yi-Fan Hou; Fuchun Ge; Pavlo O. Dral;

doi: 10.1039/d3cp03515h , 10.48550/arxiv.2308.11305

pmid: 37614218

arXiv: 2308.11305

Energy-conserving molecular dynamics is not energy conserving

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Abstract

Molecular dynamics is often simulation-energy conserving but the quality of calculations is still unsatisfactory. It is more conducive to focus on evaluating and improving the theoretical best estimate of total-energy time evolution.

Related Organizations

Xiamen University
China (People's Republic of)

Keywords

Chemical Physics (physics.chem-ph), Physics - Chemical Physics, Classical Physics (physics.class-ph), FOS: Physical sciences, Physics - Classical Physics

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