Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator

被引：85

作者：

Dequidt, Alain ^{[1
]}

Devemy, Julien ^{[1
]}

Padua, Agilio A. H. ^{[1
,2
]}

机构：

[1] Univ Blaise Pascal, CNRS, Inst Chim Clermont Ferrand, F-63178 Aubiere, France

[2] MIT, Dept Chem Engn, Cambridge, MA 02139 USA

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2016年 / 56卷 / 01期

关键词：

POLARIZABLE FORCE-FIELDS; CHARGE EQUILIBRATION; WATER; MODEL; ALGORITHMS;

D O I：

10.1021/acs.jcim.5b00612

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

LAMMPS is a very customizable molecular dynamics simulation software, which can be used to simulate a large diversity of systems. We introduce a new package for simulation of polarizable systems with LAMMPS using thermalized Drude oscillators. The implemented functionalities are described and are illustrated by examples. The implementation was validated by comparing simulation results with published data and using a reference software. Computational performance is also analyzed.

引用

页码：260 / 268

页数：9

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