Driven metadynamics: Reconstructing equilibrium free energies from driven adaptive-bias simulations

Mahmoud Moradi, Emad Tajkhorshid

Research output: Contribution to journalArticle

Abstract

We present a novel free-energy calculation method that constructively integrates two distinct classes of nonequilibrium sampling techniques, namely, driven (e.g., steered molecular dynamics) and adaptive-bias (e.g., metadynamics) methods. By employing nonequilibrium work relations, we design a biasing protocol with an explicitly time- and history-dependent bias that uses on-the-fly work measurements to gradually flatten the free-energy surface. The asymptotic convergence of the method is discussed, and several relations are derived for free-energy reconstruction and error estimation. Isomerization reaction of an atomistic polyproline peptide model is used to numerically illustrate the superior efficiency and faster convergence of the method compared with its adaptive-bias and driven components in isolation.

Original languageEnglish (US)
Pages (from-to)1882-1887
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume4
Issue number11
DOIs
StatePublished - Jun 26 2013

Keywords

  • enhanced sampling
  • free-energy calculation
  • isomerization
  • molecular dynamics
  • polyproline

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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