Simple bias potential for boosting molecular dynamics with the hyperdynamics scheme

被引：79

作者：

Steiner, MM ^{[1
]}

Genilloud, PA

Wilkins, JW

机构：

[1] ETH Honggerberg, HPZ, Inst Theoret Phys, CH-8093 Zurich, Switzerland

[2] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.57.10236

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Two modifications of Voter's hyperdynamics scheme offer significant speedup of molecular dynamics simulations. (1) A simple construction of the bias potential-a few tens of lines of code-is validated for three systems. (2) A local construction of the bias potential permits the use of intuition to further improve the statistical error. These results suggest widespread applicability and the possibility of overcoming the unfavorable exponential scaling of molecular dynamics simulations as the temperature is lowered. [S0163-1829(98)03917-4].

引用

页码：10236 / 10239

页数：4