INTRODUCTION TO ALGORITHMS FOR MOLECULAR SIMULATIONS

被引:0
|
作者
Kramar, Martin [1 ]
机构
[1] VSB TU Ostrava, Katedra Aplikovane Matemat, Fak Elektrotech & Informat, 17 Listopadu 15, Ostrava 70833, Czech Republic
来源
PROGRAMS AND ALGORITHMS OF NUMERICAL MATHEMATICS 15 | 2010年
关键词
D O I
暂无
中图分类号
O1 [数学];
学科分类号
0701 ; 070101 ;
摘要
In the first part of the paper we survey some algorithms which describe time evolution of interacting particles in a bounded domain. Applications to macroscale as well as macroscale are presented on two examples: motion of planets and collision of two bodies. In the second part of the paper we present solution to stationary Schrodinger equation for simple molecular models.
引用
收藏
页码:119 / 124
页数:6
相关论文
共 50 条
  • [31] Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials
    Kalia, RK
    Campbell, TJ
    Chatterjee, A
    Nakano, A
    Vashishta, P
    Ogata, S
    COMPUTER PHYSICS COMMUNICATIONS, 2000, 128 (1-2) : 245 - 259
  • [32] Two algorithms to compute projected correlation functions in molecular dynamics simulations
    Carof, Antoine
    Vuilleumier, Rodolphe
    Rotenberg, Benjamin
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (12):
  • [33] Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD
    Jiang, W. (wjiang@alcf.anl.gov), 1600, Elsevier B.V., Netherlands (185):
  • [34] Multigranular molecular dynamics simulations of polymer melts using multibody algorithms
    Mukherjee, Rudranarayan M.
    Anderson, Kurt S.
    Ziegler, John
    Proceedings of the ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference, Vol 6, Pts A-C, 2005, : 2111 - 2120
  • [35] Simulations: An introduction
    Feinman, JM
    JOURNAL OF LEGAL EDUCATION, 1995, 45 (04) : 469 - 479
  • [36] Introduction to the simulations
    不详
    INSIDE A MODERN MACROECONOMETRIC MODEL, 1995, 428 : 303 - 306
  • [37] Generalized-ensemble algorithms: Enhanced sampling techniques for molecular simulations.
    Okamoto, Y
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : U466 - U467
  • [38] Review of deep learning algorithms in molecular simulations and perspective applications on petroleum engineering
    Liu, Jie
    Zhang, Tao
    Sun, Shuyu
    GEOSCIENCE FRONTIERS, 2024, 15 (02)
  • [39] Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations
    Pechlaner, Maria
    van Gunsteren, Wilfred F.
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (02):
  • [40] Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?
    Grubmuller, Helmut
    Tavan, Paul
    Journal of Computational Chemistry, 19 (13): : 1534 - 1552