Symplectic integrator for molecular dynamics of a protein in water

被引：11

作者：

Ishida, H ^{[1
]}

Nagai, Y

Kidera, A

机构：

[1] Kyoto Univ, Grad Sch Sci, Dept Chem, Sakyo Ku, Kyoto 606, Japan

[2] Kokushikan Univ, Ctr Informat Sci, Setagaya Ku, Tokyo 154, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 02期

关键词：

D O I：

10.1016/S0009-2614(97)01240-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The symplectic integrator is an algorithm for solving equations of motion, preserving the volume in phase space and ensuring a stable simulation. We carried out molecular dynamics simulations of liquid water and a protein in water using several variations of symplectic integrators. It was found that a fourth-order symplectic integrator of Calvo and Sanz-Serna generated a trajectory of much higher accuracy than the conventional Verlet and Gear methods with the same requirements for CPU time. (C) 1998 Elsevier Science B.V.

引用

页码：115 / 120

页数：6

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