How hot? Systematic convergence of the replica exchange method using multiple reservoirs

Copyright 2009 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 31(2010), 3 vom: 24. Feb., Seite 620-7
Auteur principal: Ruscio, Jory Z (Auteur)
Autres auteurs: Fawzi, Nicolas L, Head-Gordon, Teresa
Format: Article en ligne
Langue:English
Publié: 2010
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, U.S. Gov't, Non-P.H.S. Amyloid beta-Peptides Peptide Fragments amyloid beta-protein (21-30) Water 059QF0KO0R
Description
Résumé:Copyright 2009 Wiley Periodicals, Inc.
We have devised a systematic approach to converge a replica exchange molecular dynamics simulation by dividing the full temperature range into a series of higher temperature reservoirs and a finite number of lower temperature subreplicas. A defined highest temperature reservoir of equilibrium conformations is used to help converge a lower but still hot temperature subreplica, which in turn serves as the high-temperature reservoir for the next set of lower temperature subreplicas. The process is continued until an optimal temperature reservoir is reached to converge the simulation at the target temperature. This gradual convergence of subreplicas allows for better and faster convergence at the temperature of interest and all intermediate temperatures for thermodynamic analysis, as well as optimizing the use of multiple processors. We illustrate the overall effectiveness of our multiple reservoir replica exchange strategy by comparing sampling and computational efficiency with respect to replica exchange, as well as comparing methods when converging the structural ensemble of the disordered Abeta(21-30) peptide simulated with explicit water by comparing calculated Rotating Overhauser Effect Spectroscopy intensities to experimentally measured values
Description:Date Completed 25.06.2010
Date Revised 21.11.2013
published: Print
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21355