Doi Hideo, Yasuoka Kenji
Department of Mechanical Engineering, Keio University , Yokohama 223-8522, Japan.
J Chem Theory Comput. 2015 Sep 8;11(9):4370-6. doi: 10.1021/acs.jctc.5b00195. Epub 2015 Aug 11.
Isobaric-multithermal and multibaric-isothermal methods are powerful methods for sampling in a wide energy and/or volume space. A finite temperature or pressure is required to study phase diagrams and many properties of many types of systems. However, it is difficult to control the temperature or pressure range because these systems move randomly in energy or volume space. Here, we develop a method to control the temperature range in the isobaric-multithermal ensemble and a method to control the pressure range in the multibaric-isothermal ensemble. These methods have the advantage of adequately determining the weight factor to create the multicanonical ensemble and can be applied to study thermodynamic properties.
等压多温法和多压等温法是在宽广的能量和/或体积空间中进行采样的有力方法。研究相图以及许多类型系统的诸多性质需要有限的温度或压力。然而，由于这些系统在能量或体积空间中随机移动，所以很难控制温度或压力范围。在此，我们开发了一种在等压多温系综中控制温度范围的方法以及一种在多压等温系综中控制压力范围的方法。这些方法具有能充分确定权重因子以创建多正则系综的优势，并且可应用于研究热力学性质。
