Implementation and performance analysis of bridging Monte Carlo moves for off-lattice single chain polymers in globular states

被引：26

作者：

Reith, Daniel ^{[1
]}

Virnau, Peter ^{[1
]}

机构：

[1] Inst Phys, D-55128 Mainz, Germany

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2010年 / 181卷 / 04期

关键词：

Off-lattice Monte Carlo simulations; Globular polymers; Knots; EFFICIENT; KNOTS; SIMULATIONS; DIMENSIONS; MELTS; ALGORITHM; COLLAPSE; MODEL;

D O I：

10.1016/j.cpc.2009.12.012

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Bridging algorithms are global Monte Carlo moves which allow for an efficient sampling of single polymer chains. in this manuscript we discuss the adaptation of three bridging algorithms from lattice to continuum models, and give details on the corrections to the acceptance rules which are required to fulfill detailed balance. For the first time we are able to compare the efficiency of the moves by analyzing the occurrence of knots in globular states. For a flexible homopolymer chain of length N = 1000, independent configurations can be generated up to two orders of magnitude faster than with slithering snake moves. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：800 / 805

页数：6

共 44 条

[31] All-or-none proteinlike folding transition of a flexible homopolymer chain [J].