A super-linear minimization scheme for the nudged elastic band method

Jhih-Wei Chu, Bernhardt L. Trout*, Bernard R. Brooks

*Corresponding author for this work

Research output: Contribution to journalArticle

139 Scopus citations

Abstract

A super-linear minimization scheme for nudged elastic band (NEB) was developed based on the adopted basis Newton-Raphson (ABNR) method implemented in the CHARMM program. The super-linear convergence rate of the scheme was tested by three examples: isomerization of an alanine dipeptide, α-helix to π-helix transition of an alanine decaptide, and oxidation of dimethyl-sulfide (DMS) by hydrogen peroxide with three water molecules.

Original languageEnglish
Pages (from-to)12708-12717
Number of pages10
JournalJournal of Chemical Physics
Volume119
Issue number24
DOIs
StatePublished - 22 Dec 2003

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