分子シュミレーションの理解:アルゴリズムから応用へ(第3版)
Understanding Molecular Simulation
From Algorithms to Applications
Frenkel, Daan
Smit, Berend
- 出版社:Academic Press Inc
- 出版年月:2023年 07月
- ISBN:9780323902922
- 装丁:PAP
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装丁について
- 言語:ENG
- 版次:3RD
- 巻数・ページ数:679 p.
- DDC分類:539.60113
- 内容紹介:
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Sections focus on transition path sampling and diffusive barrier crossing to simulate rare events, dissipative particle dynamic as a course-grained simulation technique, novel schemes to compute the long-ranged forces, Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations, Multiple-time step algorithms as an alternative for constraints, and more. Additional sections cover Defects in solids, The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules, Parallel tempering for glassy Hamiltonians, Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web.