Gunaratne Ravinda S, Wilson Daniel B, Flegg Mark B, Erban Radek
Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford OX2 6GG, UK.
School of Mathematical Sciences, Monash University, 9 Rainforest walk, Clayton campus, Victoria 3168, Australia.
Interface Focus. 2019 Jun 6;9(3):20180070. doi: 10.1098/rsfs.2018.0070. Epub 2019 Apr 19.
This work investigates multi-resolution methodologies for simulating dimer models. The solvent particles which make up the heat bath interact with the monomers of the dimer either through direct collisions (short-range) or through harmonic springs (long-range). Two types of multi-resolution methodologies are considered in detail: (a) describing parts of the solvent far away from the dimer by a coarser approach; (b) describing each monomer of the dimer by using a model with different level of resolution. These methodologies are then used to investigate the effect of a shared heat bath versus two uncoupled heat baths, one for each monomer. Furthermore, the validity of the multi-resolution methods is discussed by comparison to dynamics of macroscopic Langevin equations.
这项工作研究了用于模拟二聚体模型的多分辨率方法。构成热浴的溶剂粒子通过直接碰撞（短程）或通过谐振子（长程）与二聚体的单体相互作用。详细考虑了两种类型的多分辨率方法：(a) 用更粗糙的方法描述远离二聚体的溶剂部分；(b) 用具有不同分辨率水平的模型描述二聚体的每个单体。然后使用这些方法来研究共享热浴与两个非耦合热浴（每个单体一个）的效果。此外，通过与宏观朗之万方程的动力学进行比较，讨论了多分辨率方法的有效性。
