Creating a Coarse-Grain Interaction Potential from All-Atom Simulation Data

The aim of the task was to use radial distribution functions (RDF) derived from classical molecular dynamics simulations to generate a coarse-grain interaction potential and compare it to an all-atom potential. Coarse grained models offer efficient ways to simulate systems whose properties lie at the mesoscale, which therefore cannot be represented by full atomistic models or continuum theory. The potential is applied to the molecular dynamics simulations of the coarse grained representation of molecules so as to see how successful the potential is in capturing the underlying physics. The species which have been taken into account were the ethanol (ETH) and trifluoroethanol (TFE) species.本任务旨在利用源自经典分子动力学模拟的径向分布函数（radial distribution functions, RDF），构建粗粒化相互作用势，并将其与全原子势进行对比。粗粒化模型可高效模拟介观尺度体系，此类体系无法通过全原子尺度模型或连续介质理论进行表征。将该势函数应用于分子粗粒化表示的分子动力学模拟中，以验证其在复现体系底层物理机制方面的有效性。本次研究所纳入的化学物种为乙醇（ethanol, ETH）与三氟乙醇（trifluoroethanol, TFE）。