Long-Range Corrections for Molecular Simulations with Three-Body Interactions.

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-01-14 Epub Date: 2024-12-16 DOI:10.1021/acs.jctc.4c01250

Isabel Nitzke, Sergey V Lishchuk, Jadran Vrabec

引用次数: 0

Abstract

Due to their computational intensity, long-range corrections of three-body interactions are particularly desirable, while there is no consensus of how to devise a cutoff scheme. A cutoff correction scheme for three-body interactions in molecular simulations is proposed that does not rest on complex integrals and can be implemented straightforwardly. For a limited number of configurations, the three-body interactions are evaluated for a desired and a very large cutoff radius to determine the required corrections.

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三体相互作用分子模拟的长程修正。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.