Building maps in collective variable space

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 prov...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-09, Vol.149 (10), p.104104-104104
Main Authors: Gimondi, Ilaria, Tribello, Gareth A., Salvalaglio, Matteo
Format: Article
Language:English
Subjects:
Alanine
Carbon dioxide
Coding
Enthalpy
Free energy
Phase transitions
Representations
Sampling
Variables
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5027528