MILCH SHAKE: An Efficient Method for Constraint Dynamics Applied to Alkanes

被引：49

作者：

Bailey, A. G. ^{[1
]}

Lowe, C. P. ^{[2
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England

[2] Univ Amsterdam, vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2009年 / 30卷 / 15期

基金：

美国国家科学基金会;

关键词：

constraints; SHAKE; molecular dynamics; simulations; alkanes; SCALE MOLECULAR-DYNAMICS; SOLID N-ALKANES; ALGORITHM; SIMULATIONS; EQUATIONS; SYSTEMS; RATTLE; INSTABILITIES; DISORDER; VERSION;

D O I：

10.1002/jcc.21237

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We describe a method to impose constraints in a molecular dynamics simulation. A technique developed to solve the special case of a linear topology (MILC SHAKE) is hybridized with the SHAKE algorithm. The methodology, which we term MILC-hybridized SHAKE (or MILCH SHAKE), applies to more complex topologies. Here we consider the important case of all atom models of alkanes. Exploiting the mass difference between carbon and hydrogen we show that for higher alkanes MILCH SHAKE can be an order of magnitude faster than SHAKE. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2485-2493, 2009

引用

页码：2485 / 2493

页数：9

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