Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water
Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water
复制标题
旋转插入偏置：一种模拟结构化颗粒致密相的新方法，特别适用于水
DOI：
10.1080/00268979000102241
复制
发表时间：
1990
影响因子：
1.7
通讯作者：
H. Evans
中科院分区：
文献类型：
--
作者：
R. Cracknell;D. Nicholson;N. Parsonage;H. Evans
本文提出了一种新的方法来偏置巨正则和吉布斯系综蒙特卡罗模拟过程中结构粒子插入到致密相中。该方法使试验插入的方向而不是位置偏置。该方法已被证明可以将验收率提高两倍。它已用于环境温度及以上的TIPS 2和TIP 4P水的Gibbs系综模拟，并模拟了共存曲线上的点。TIP4P模型已被证明比TIPS2模型更接近地再现实验数据。
A novel method has been developed to bias the insertion of structured particles into dense phases during grand canonical and Gibbs ensemble Monte Carlo simulations. The method biases the orientation rather than the position of a trial insertion. The method has been shown to increase the acceptance rate by a factor of two. It has been used in Gibbs ensemble simulations of TIPS2 and TIP4P water at and above ambient temperature, and points on a coexistence curve have been simulated. The TIP4P model has been shown to reproduce experimental data much more closely than the TIPS2 model.