MASS AND STEP LENGTH OPTIMIZATION FOR THE CALCULATION OF EQUILIBRIUM PROPERTIES BY MOLECULAR-DYNAMICS SIMULATION

被引：55

作者：

POMES, R

MCCAMMON, JA

机构：

[1] Department of Chemistry, University of Houston, Houston

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)85055-H

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 effectiveness of combining an assumed hydrogen mass of 10 amu with large step lengths of up to 10 fs in molecular dynamics calculations of equilibrium properties of pure water is investigated. Results are evaluated with respect to simulations featuring an H mass of 1 amu and time step of 2 fs. Although the increased mass reduces the rate of sampling of configurations somewhat, this method allows a significant reduction in the computer time needed to calculate structural and thermodynamic properties. © 1990.

引用

页码：425 / 428

页数：4

共 18 条

[1]

Allen M., 1987, COMPUTER SIMULATION, P191

[2]

[Anonymous], 1987, DYNAMICS PROTEINS NU

[3]

[Anonymous], MOL DYNAMICS PROTEIN

[4] MASS TENSOR MOLECULAR-DYNAMICS [J].