Molecular dynamics by the backward-Euler method
Molecular dynamics by the backward-Euler method
复制标题
后向欧拉法的分子动力学
DOI：
10.1002/cpa.3160420706
复制
发表时间：
1989
影响因子：
3
通讯作者：
T. Schlick
中科院分区：
文献类型：
--
作者：
C. Peskin;T. Schlick
本文介绍了一种新的分子动力学计算方法。该方法将求解刚性微分方程组的反向欧拉格式与建立热平衡的朗之万方程相结合。该方法允许用户选择截止频率ωc。频率低于ωc的振动模式将被完全激发(每个模式接收平均能量KT)，而频率大于ωc的模式将被该方法有效地冻结。通过设置ωc=kT/h，可以得到与各种模式之间的量子力学能量分布合理一致的结果，尽管计算具有经典性质。
This paper introduces a new computational method for molecular dynamics. The method combines the Backward-Euler scheme for the solution of stiff differential equations with a Langevin-equation approach to the establishment of thermal equilibrium. The method allows the user to choose a cutoff frequency ωc. Vibrational modes with frequencies below ωc will be fully excited (receive a mean energy of kT per mode), while modes with frequencies greater than ωc will be effectively frozen by the method. By setting ωc = kT/h, one can obtain reasonable agreement with the quantum-mechanical energy distribution among the various modes, despite the classical character of the computation.