corner
corner
APS » Journals » Phys. Rev. E » Volume 76 » Issue 5
< Previous Article | Next Article >

Phys. Rev. E 76, 057102 (2007) [4 pages]

Optimizing replica exchange moves for molecular dynamics

Download: PDF (86 kB) Buy this article Export: BibTeX or EndNote (RIS)

Walter Nadler1,* and Ulrich H. E. Hansmann1,2,†
1John-von-Neumann Institute for Computing, Forschungszentrum Jülich, D-52425 Jülich, Germany
2Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA

Received 27 August 2007; published 15 November 2007

We sketch the statistical physics framework of the replica exchange technique when applied to molecular dynamics simulations. In particular, we draw attention to generalized move sets that allow a variety of optimizations as well as new applications of the method.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevE.76.057102
DOI:
10.1103/PhysRevE.76.057102
PACS:
82.20.Wt, 87.15.Aa, 83.10.Rs, 02.70.Ns

*wnadler@mtu.edu, w.nadler@fz-juelich.de

†hansmann@mtu.edu, u.hansmann@fz-juelich.de

 
< Previous Article | Next Article >