Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules

Gerhard König, Stefan Boresch*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The exact computation of free energy differences requires adequate sampling of all relevant low energy conformations. Especially in systems with rugged energy surfaces, adequate sampling can only be achieved by biasing the exploration process, thus yielding non-Boltzmann probability distributions. To obtain correct free energy differences from such simulations, it is necessary to account for the effects of the bias in the postproduction analysis. We demonstrate that this can be accomplished quite simply with a slight modification of Bennett's Acceptance Ratio method, referring to this technique as Non-Boltzmann Bennett. We illustrate the method by several examples and show how a creative choice of the biased state(s) used during sampling can also improve the efficiency of free energy simulations.

Original languageEnglish
Pages (from-to)1082-1090
Number of pages9
JournalJournal of Computational Chemistry
Volume32
Issue number6
Early online date4 Nov 2010
DOIs
Publication statusPublished - 30 Apr 2011

Keywords

  • Bennett's acceptance ratio method
  • biasing potential
  • free energy simulation
  • Non-Boltzmann Bennett
  • Non-Boltzmann sampling

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