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Building maps in collective variable space.

Ilaria Gimondi1, Gareth A Tribello2, Matteo Salvalaglio1

  • 1Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 6BT, United Kingdom.

The Journal of Chemical Physics
|September 17, 2018
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Summary
This summary is machine-generated.

Mapping auxiliary variables in collective variable (CV) space offers new insights into molecular system physics and the quality of reduced representations. This method analyzes CV degeneracy and computes entropy/enthalpy surfaces for conformational and phase transitions.

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Area of Science:

  • Computational chemistry
  • Statistical mechanics
  • Molecular dynamics

Background:

  • Enhanced sampling techniques like umbrella sampling and metadynamics are vital for free energy calculations.
  • Free energy surfaces provide a coarse-grained view of molecular configurations.
  • Collective variables (CVs) simplify complex molecular systems.

Purpose of the Study:

  • To introduce and validate a method for mapping auxiliary variables in CV space.
  • To demonstrate how auxiliary variable maps can analyze molecular system physics.
  • To assess the quality of reduced representations defined by CVs.

Main Methods:

  • Mapping auxiliary variables onto collective variable (CV) space.
  • Utilizing umbrella sampling and metadynamics for enhanced sampling.
  • Applying the approach to alanine dipeptide conformational transitions and CO2 crystal phase transitions.

Main Results:

  • Auxiliary variable maps reveal insights into molecular system behavior.
  • The method effectively analyzes the degeneracy of collective variables.
  • Entropy and enthalpy surfaces were computed in CV space for studied systems.

Conclusions:

  • Mapping auxiliary variables in CV space is a powerful tool for analyzing molecular simulations.
  • This approach enhances the understanding of both system physics and the validity of chosen CVs.
  • The technique is applicable to diverse systems, including conformational and phase transitions.