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
收藏
页码：115 / 120
页数：6
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