Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA.
J Chem Phys. 2020 Jan 7;152(1):011102. doi: 10.1063/1.5135932.
We introduce a straightforward method for predicting an equilibrium distribution function over a wide range of temperatures from a single-temperature simulation. The approach is based on a simple application of fluctuation theory and requires only a standard equilibrium molecular dynamics (or Monte Carlo) simulation. In addition, it provides mechanistic insight into the origin of the temperature-dependent behavior. We illustrate the method by predicting the structure of liquid water, as represented by the O-O radial distribution function, for temperatures from 235 to 360 K from a room temperature molecular dynamics simulation.
我们介绍了一种从单温模拟中预测宽温度范围内平衡分布函数的简单方法。该方法基于简单的涨落理论应用，仅需要标准的平衡分子动力学（或蒙特卡罗）模拟。此外，它还提供了对温度相关行为起源的机制性理解。我们通过从室温分子动力学模拟中预测 235 到 360 K 温度范围内的 O-O 径向分布函数来展示该方法，以此来预测液态水的结构。
