New Method for Constant-NPT Molecular Dynamics

Kim Minjung; Kim Eunji; Lee Seunghoon; Kim Jun Soo; Lee Sangyoub

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >New Method for Constant-NPT Molecular Dynamics

【24h】

New Method for Constant-NPT Molecular Dynamics

机译：恒定NPT分子动力学的新方法

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The well-established molecular dynamics simulation methods for constant-NPT ensemble systems such as the Andersen Nose Hoover method and their variants may alter the dynamic properties of the molecules under consideration, because their equations of motion are modified by the coupling with thermostat or barostat. To circumvent this artifact, we propose a new molecular dynamics simulation algorithm, by which only the molecules near the wall of the simulation box are coupled to the thermostat and barostat and the molecules of interest placed in the inner part of the simulation box remain intact. We test the efficiency of our algorithm in attaining the target temperature and pressure and the conformity of the calculated equilibrium and dynamic properties to those of a constant-NPT ensemble system.

机译：用于恒定NPT集合系统的良好的分子动力学模拟方法，例如Andersen鼻子Hoover方法及其变体可以改变所考虑的分子的动态性质，因为它们的运动方程由与恒温器或Barostat的联接进行修改。为了规避本伪像，我们提出了一种新的分子动力学仿真算法，其中仅仿真箱壁附近的分子耦合到恒温器和BAROSTAT，并且放置在模拟箱的内部的感兴趣分子保持完整。我们在实现目标温度和压力以及计算的平衡和动态特性的恒定NPT系体系统的符合性中测试算法的效率。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2019年第8期|共11页
作者
Kim Minjung; Kim Eunji; Lee Seunghoon; Kim Jun Soo; Lee Sangyoub;
展开▼
作者单位

Seoul Natl Univ Dept Chem Seoul 08826 South Korea;

Seoul Natl Univ Dept Chem Seoul 08826 South Korea;

Seoul Natl Univ Dept Chem Seoul 08826 South Korea;

Ewha Womans Univ Dept Chem &

Nanosci Seoul 03760 South Korea;

Seoul Natl Univ Dept Chem Seoul 08826 South Korea;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. New Method for Constant-NPT Molecular Dynamics [J] . Kim Minjung, Kim Eunji, Lee Seunghoon, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2019,第8期

机译：恒定NPT分子动力学的新方法
2. Complete virus capsid at all-atom resolution: Simulations using molecular dynamics and hybrid molecular dynamics/hydrodynamics methods reveal semipermeable membrane function [J] . Elvira Tarasova, Ivan Korotkin, Vladimir Farafonov, Journal of Molecular Liquids . 2017,第期

机译：全原子分辨率的完全病毒衣壳：使用分子动力学和混合分子动力学/流体动力学方法的模拟显示半透膜功能
3. Exploring Structure and Energetics of a Helix-Forming Oligomer by molecular Modeling and Molecular Dynamics Simulation Methods: Dynamics of Water in a Hydrophobic Nanotube [J] . Strikanta Sen The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2002,第43期

机译：通过分子建模和分子动力学模拟方法探索螺旋形成低聚物的结构和能量：疏水性纳米管中的水动力学
4. Massively Parallel Combined Monte Carlo and Molecular Dynamics Methods to Study the Long-Time-Scale Evolution of Particulate Matter and Molecular Structures Under Reactive Flow Conditions [C] . Alison Kubota, Christopher J. Mundy, William J. Pitz, Joint Meeting of the U.S. Sections of the Combustion Institute . 2005

机译：大规模并行组合蒙特卡罗和分子动力学方法，以研究反应性条件下颗粒物质和分子结构的长时间展现
5. Simulations of enzymes with molecular dynamics and quantum mechanical/molecular mechanical methods. [D] . Parks, Jerry Matthew. 2008

机译：用分子动力学和量子力学/分子力学方法模拟酶。
6. Beyond Standard Molecular Dynamics: Investigating the Molecular Mechanisms of G Protein-Coupled Receptors with Enhanced Molecular Dynamics Methods [O] . Jennifer M. Johnston, Marta Filizola -1

机译：超越标准分子动力学：使用增强的分子动力学方法研究G蛋白偶联受体的分子机制
7. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods , Dominik Marx and Jürg Hutter Cambridge U. Press, New York, 2009. $80.00 (567 pp.). ISBN 978-0-521-89863-8 [O] . Donald G. Truhlar 2010

机译：AB Initio分子动力学：基本理论和先进方法AB Initio分子动力学：基础理论和先进方法，Dominik Marx和JürgHutt剑桥U.新闻，纽约，2009年。$ 80.00（567 PP）。 ISBN 978-0-521-89863-8

New Method for Constant-NPT Molecular Dynamics

摘要

著录项

相似文献

相关主题

期刊订阅