Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

The multicanonical, or flat-histogram, method is a common technique to improve the sampling efficiency of molecular simulations. The idea is that free-energy barriers in a simulation can be removed by simulating from a distribution where all values of a reaction coordinate are equally likely, and subsequently reweight the obtained statistics to recover the Boltzmann distribution at the temperature of interest. While this method has been successful in practice, the choice of a flat distribution is not necessarily optimal. Recently, it was proposed that additional performance gains could be obtained by taking the position-dependent diffusion coefficient into account, thus placing greater emphasis on regions diffusing slowly. Although some promising examples of applications of this approach exist, the practical usefulness of the method has been hindered by the difficulty in obtaining sufficiently accurate estimates of the diffusion coefficient. Here, we present a simple, yet robust solution to this problem. Compared to current state-of-the-art procedures, the new estimation method requires an order of magnitude fewer data to obtain reliable estimates, thus broadening the potential scope in which this technique can be applied in practice.

Detaljer

Författare
  • Pengfei Tian
  • Sigurdur Jonsson
  • Jesper Ferkinghoff-Borg
  • Sergi V. Krivov
  • Kresten Lindorff-Larsen
  • Anders Irbäck
  • Wouter Boomsma
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Annan fysik
  • Biofysik
Originalspråkengelska
Sidor (från-till)543-553
TidskriftJournal of Chemical Theory and Computation
Volym10
Utgivningsnummer2
StatusPublished - 2014
PublikationskategoriForskning
Peer review utfördJa