articleThe Journal of Physical Chemistry BJul 11, 2014Closed access

A Time-Independent Free Energy Estimator for Metadynamics

PTPratyush TiwaryMPMichele Parrinello

ETH Zurich · Università della Svizzera italiana

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Abstract

Metadynamics is a powerful and well-established enhanced sampling method for exploring and quantifying free energy surfaces of complex systems as a function of appropriately chosen variables. In the limit of long simulation time, metadynamics converges to the exact free energy surface plus a time-dependent constant. In this article, we analyze in detail this time-dependent constant. We show an easy way to calculate it, and by explicitly calculating the time dependence of this constant, we are able to derive a time-independent and locally convergent free energy estimator for metadynamics. We also derive an alternate procedure for obtaining the full unbiased distributions of generic operators from biased…

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Topics & keywords

Topics
Keywords
  • Metadynamics
  • Estimator
  • Constant (computer programming)
  • Limit (mathematics)
  • Energy (signal processing)
  • Statistical physics
  • Mathematics
  • Function (biology)
UN Sustainable Development Goals
  • Affordable and clean energy
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