Smoothed molecular dynamics for large step time integration

被引：0
|
作者：
Liu, Yan [1 ]
Zhang, Xiong [1 ]
Sze, K.Y. [2 ]
Wang, Min [1 ]
机构：
[1] Department of Engineering Mechanics, Tsinghua University, Beijing 100084, China
[2] Department of Mechanical Engineering, University of Hong Kong, Hong Kong, Hong Kong
来源：
CMES - Computer Modeling in Engineering and Sciences | 2007年 / 20卷 / 03期
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
引用
收藏
页码：176 / 192
相关论文
共 50 条
  • [1] Smoothed molecular dynamics for large step time integration
    Liu, Yan
    Zhang, Xiong
    Sze, K. Y.
    Wang, Min
    CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 2007, 20 (03): : 177 - 191
  • [2] On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models
    Winger, Moritz
    Trzesniak, Daniel
    Baron, Riccardo
    van Gunsteren, Wilfred F.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (12) : 1934 - 1941
  • [3] Thermodynamics and kinetics of large-time-step molecular dynamics
    Rao, Francesco
    Spichty, Martin
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2012, 33 (05) : 475 - 483
  • [4] Molecular dynamics integration time step dependence of the split integration symplectic method on system density
    Janezic, D
    Praprotnik, M
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2003, 43 (06): : 1922 - 1927
  • [5] Optimal Temperature Evaluation in Molecular Dynamics Simulations with a Large Time Step
    Jung, Jaewoon
    Kobayashi, Chigusa
    Sugita, Yuji
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (01) : 84 - 94
  • [6] Optimal Temperature and Pressure Evaluations in Molecular Dynamics Simulations with a Large Time Step
    Jung, Jaewoon
    Kobayashi, Chigusa
    Sugita, Yuji
    BIOPHYSICAL JOURNAL, 2019, 116 (03) : 141A - 141A
  • [7] Error and timing analysis of multiple time-step integration methods for molecular dynamics
    Han, Guowen
    Deng, Yuefan
    Glimm, James
    Martyna, Glenn
    COMPUTER PHYSICS COMMUNICATIONS, 2007, 176 (04) : 271 - 291
  • [8] Semi-Implicit Time Integration with Hessian Eigenvalue Corrections for a Larger Time Step in Molecular Dynamics Simulations
    Washio, Takumi
    Kanada, Ryo
    Cui, Xiaoke
    Okada, Jun-ichi
    Sugiura, Seiryo
    Takada, Shoji
    Hisada, Toshiaki
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (09) : 5792 - 5804
  • [9] INCREASING THE TIME STEP IN MOLECULAR-DYNAMICS
    NYBERG, AM
    SCHLICK, T
    CHEMICAL PHYSICS LETTERS, 1992, 198 (06) : 538 - 546
  • [10] An improved smoothed molecular dynamics method by alternating with molecular dynamics
    He, Nianfeng
    Liu, Yan
    Zhang, Xiong
    COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 2015, 296 : 273 - 294
12345