On-the-fly string method for minimum free energy paths calculation

Luca Maragliano, Eric Vanden Eijnden

Research output: Contribution to journalArticle

Abstract

An improved and simplified version of the string method in collective variables for computing minimum free energy paths is proposed. The string is discretized into a finite number of images and in the new method these images are evolved concurrently with replicas of the original system while keeping their inter-distances equal via reparametrization. There is no need to compute the mean force by time-averaging, nor to project the force perpendicularly to the string. In this Letter, the algorithmic aspects of the on-the-fly string method are presented in detail and the method is tested on the solvated alanine dipeptide molecule.

Original languageEnglish (US)
Pages (from-to)182-190
Number of pages9
JournalChemical Physics Letters
Volume446
Issue number1-3
DOIs
StatePublished - Sep 26 2007

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Dipeptides
Alanine
Free energy
strings
free energy
Molecules
alanine
replicas
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

On-the-fly string method for minimum free energy paths calculation. / Maragliano, Luca; Vanden Eijnden, Eric.

In: Chemical Physics Letters, Vol. 446, No. 1-3, 26.09.2007, p. 182-190.

Research output: Contribution to journalArticle

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