The G-JF Thermostat for Accurate Configurational Sampling in Soft-Matter Simulations

被引：12

作者：

Arad, Evyatar ^{[1
]}

Farago, Oded ^{[1
,2
]}

Gronbech-Jensen, Niels ^{[3
,4
]}

机构：

[1] Ben Gurion Univ Negev, Dept Biomed Engn, IL-84105 Beer Sheva, Israel

[2] Ben Gurion Univ Negev, Ilse Katz Inst Nanoscale Sci & Technol, IL-84105 Beer Sheva, Israel

[3] Univ Calif Davis, Dept Mech & Aerosp Engn, Davis, CA 95616 USA

[4] Univ Calif Davis, Dept Math, Davis, CA 95616 USA

来源：

ISRAEL JOURNAL OF CHEMISTRY | 2016年 / 56卷 / 08期

基金：

以色列科学基金会;

关键词：

computational chemistry; molecular dynamics; simulations; soft matter; MOLECULAR-DYNAMICS; TEMPERATURE;

D O I：

10.1002/ijch.201500067

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We implement the statistically sound G-JF thermostat for Langevin dynamics simulations into the ESPResSo molecular package for large-scale simulations of soft-matter systems. The implemented integration method is tested against the integrator currently used by the molecular package in simulations of a fluid bilayer membrane. While the latter exhibits deviations in the sampling statistics that increase with the integration time step dt, the former reproduces near-correct configurational statistics for all dt within the stability range of the simulations. We conclude that, with very modest revisions to existing codes, one can significantly improve the performance of statistical sampling using Langevin thermostats.

引用

页码：629 / 635

页数：7

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