Generalized Ensemble Computer Simulations of Macromolecules
Generalized Ensemble Computer Simulations of Macromolecules
复制标题
大分子的广义系综计算机模拟
DOI：
10.1142/9789813232105_0004
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
W. Janke
中科院分区：
文献类型：
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作者：
W. Janke
在过去的二十年中，基于马尔可夫链蒙特卡罗采样的广义系综的计算机模拟，如多规范、Wang-Landau和并行回火（或副本交换）方法，已经成为研究大分子系统统计物理的强大数值工具。许多研究都集中在晶格和连续体上聚合物的粗粒度模型上。广泛研究了聚合物链的整体相图和与表面相互作用的相图。同时，对其在溶液中的聚集行为进行了研究。在本章中，首先描述这些模拟的理论背景，解释所采用的算法并评估其性能。本文还简要讨论了这些算法在并行计算机上的实现。作为这些概念的例证，我们将对聚合物系统的多规范并行回火模拟进行概述，重点介绍我们自己最近对粗粒度模型的研究。
In the last two decades computer simulations in generalized ensembles based on Markov chain Monte Carlo sampling such as the multicanonical, Wang-Landau, and parallel tempering (or replica exchange) methods have emerged as a strong numerical tool for investigations of the statistical physics of macromolecular systems. Many studies have focused on coarse-grained models of polymers on the lattice and in the continuum. Phase diagrams of polymer chains in bulk and in interaction with surfaces were extensively studied. Also, the aggregation behavior in solution has been investigated.In this chapter, first the theoretical background for these simulations will be described, the employed algorithms explained and their performance assessed. Implementations of these algorithms on parallel computers are also briefly discussed. As an illustration of these concepts, an overview of polymer systems investigated with multicanonical and parallel tempering simulations will be given, focusing on our own recent studies of coarse-grained models.