Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials.

Published

Journal Article

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently Plattner et al. [J. Chem. Phys. 135, 134111 (2011)] proposed a method to implement infinite swapping REMD in practice. Here we introduce a natural modification of this method that involves molecular dynamics simulations over a mixture potential. This modification is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also has implications for generalizations of REMD in which the swaps involve other parameters than the temperature.

Full Text

Duke Authors

Cited Authors

  • Lu, J; Vanden-Eijnden, E

Published Date

  • February 2013

Published In

Volume / Issue

  • 138 / 8

Start / End Page

  • 084105 -

PubMed ID

  • 23464138

Pubmed Central ID

  • 23464138

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.4790706

Language

  • eng