Self-adapting fixed-end-point configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions

Collin D. Wick, J. Ilja Siepmann

Research output: Contribution to journalArticle

97 Scopus citations

Abstract

The configurational-bias Monte Carlo method is proposed for efficient conformational sampling of the interior segments of chain molecules. An algorithm allows for the simulation of chain molecules using force fields of arbitrary complexity. An initial guess of the biasing probability from a short presimulation or an earlier simulation of a related system or simply use a uniform biasing probability is obtained.

Original languageEnglish (US)
Pages (from-to)7207-7218
Number of pages12
JournalMacromolecules
Volume33
Issue number19
DOIs
StatePublished - Sep 19 2000

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