Comparison between mean forces and swarms-of-trajectories string methods

Luca Maragliano, Benoiît Roux, Eric Vanden-Eijnden

Research output: Contribution to journalArticle

Abstract

The original formulation of the string method in collective variable space is compared with a recent variant called string method with swarms-of- trajectories. The assumptions made in the original method are revisited and the significance of the minimum free energy path (MFEP) is discussed in the context of reactive events. These assumptions are compared to those made in the string method with swarms-of-trajectories, and shown to be equivalent in a certain regime: in particular an expression for the path identified by the swarms-of-trajectories method is given and shown to be closely related to the MFEP. Finally, the algorithmic aspects of both methods are compared.

Original languageEnglish (US)
Pages (from-to)524-533
Number of pages10
JournalJournal of chemical theory and computation
Volume10
Issue number2
DOIs
StatePublished - Feb 11 2014

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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