An efficient algorithm for metric correction forces in simulations of linear polymers with constrained bond lengths

Matteo Pasquali, David C. Morse

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

A compact formula and efficient algorithm for calculating the metric pseudo-potential forces required in simulations of chains with constrained bond lengths to mimic the behavior of infinitely stiff bead-spring chains are presented. Both are significantly simpler than the algorithms of Grassia and Hinch, and yield efficient code.

Original languageEnglish (US)
Pages (from-to)1834-1838
Number of pages5
JournalJournal of Chemical Physics
Volume116
Issue number5
DOIs
StatePublished - Feb 1 2002
Externally publishedYes

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