On-the-fly free energy parameterization via temperature accelerated molecular dynamics

Cameron F. Abrams, Eric Vanden-Eijnden

Research output: Contribution to journalArticle

Abstract

We discuss a method for parametric calculation of free energy functions in arbitrary collective variables using molecular simulations. The method uses a variant of temperature accelerated molecular dynamics to evolve on-the-fly the parameters of the free energy function to their optimum values by minimization of a cumulative gradient error. We illustrate how the method performs using simple examples and discuss its application in the derivation of effective pairwise potentials for multiscale molecular simulations.

Original languageEnglish (US)
Pages (from-to)114-119
Number of pages6
JournalChemical Physics Letters
Volume547
DOIs
StatePublished - Sep 21 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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