Conflgurational bias monte carlo: A new sampling scheme for flexible chains

Jörn Ilja Siepmann, Daan Frenkel

Research output: Contribution to journalArticlepeer-review

905 Scopus citations

Abstract

We propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chain systems and monolayers. A new type of Monte Carlo move is introduced that makes it possible to carry out large scale conformational changes of the chain molecule in a single trial move. Our scheme is based on the selfavoiding random walk algorithm of Rosenbluth and Rosenbluth. As an illustration, we compare the results of a calculation of mean-square end to end lengths for single chains on a two-dimensional square lattice with corresponding data gained from other simulations.

Original languageEnglish (US)
Pages (from-to)59-70
Number of pages12
JournalMolecular Physics
Volume75
Issue number1
DOIs
StatePublished - Jan 1992
Externally publishedYes

Bibliographical note

Funding Information:
Many stimulating discussions with I. R. McDonald are gratefully acknowledged. This work was supported by a Stipendium der Friedrich-Naumann-Stiftung aus Mitteln des Ministeriums fiir Bildung und Wissenschaft der Bundesrepublik Deutschland, by a Foreign and Commonwealth Office Scholarship, and the SERC under special computational grant No. GR/E 68716. We thank the University of Cambridge Computing Service for a generous allocation of CPU time. The work of the FOM Institute is part of the research program of FOM and is supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).

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