Building maps in collective variable space

Ilaria Gimondi, Gareth A. Tribello, Matteo Salvalaglio*

*Corresponding author for this work

Research output: Contribution to journalArticle

9 Citations (Scopus)
98 Downloads (Pure)

Abstract

Enhanced sampling techniques such as umbrella sampling and metadynamics are now routinely used to provide information on how the thermodynamic potential, or free energy, depends on a small number of collective variables (CVs). The free energy surfaces that one extracts by using these techniques provide a simplified or coarse-grained representation of the configurational ensemble. In this work, we discuss how auxiliary variables can be mapped in CV space. We show that maps of auxiliary variables allow one to analyze both the physics of the molecular system under investigation and the quality of the reduced representation of the system that is encoded in a set of CVs. We apply this approach to analyze the degeneracy of CVs and to compute entropy and enthalpy surfaces in CV space both for conformational transitions in alanine dipeptide and for phase transitions in carbon dioxide molecular crystals under pressure.

Original languageEnglish
Article number104104
JournalJournal of Chemical Physics
Volume149
Issue number10
DOIs
Publication statusPublished - 12 Sep 2018

ASJC Scopus subject areas

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

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