Sample simulation files underlying the publication: "Finite-size effects of the excess entropy computed from integrating the radial distribution function"

Sample simulation files for "Finite-size effects of the excess entropy computed from integrating the radial distribution function." Please read the README file for more information, and refer to the main manuscript for more details.<br>The data set consists of sample simulation files to compute excess entropy from Monte Carlo simulations using the Wang–Ramirez–Dobnikar–Frenkel (WF) pair interaction potential by thermodynamic integration and by integration of the radial distribution function. The thermodynamic integration can be performed by performing simulations by varying the value of lambda from 0 to 1 in the WF potential. It can be shown that excess entropy computed by integrating the radial distribution function is identical to that of excess entropy computed from thermodynamic integration at low densities, provided the radial distribution function is extrapolated to the thermodynamic limit (van der Vegt correction). At higher densities, differences up to 20% are observed.

本数据集包含针对「由径向分布函数（radial distribution function）积分得到的超额熵的有限尺寸效应」的示例模拟文件。如需获取更多信息，请查阅README文件；详细细节可参见主研究论文。
本数据集提供的示例模拟文件，可用于结合Wang–Ramirez–Dobnikar–Frenkel（WF）成对相互作用势，通过热力学积分与径向分布函数积分两种路径，基于蒙特卡洛（Monte Carlo）模拟计算超额熵。热力学积分可通过在WF势中令参数λ的取值从0逐步扫描至1，以此完成模拟过程。若将径向分布函数外推至热力学极限（范德维格特修正，van der Vegt correction），则低密度下通过径向分布函数积分得到的超额熵，与热力学积分所得结果完全一致。而在高密度条件下，二者的最大差异可达20%。