BMOLogo
Publications

LMU München
Fakultät für Physik


Home

General
Research
Members
Publications
  All Publications
  PhD Theses
  Master Theses
  Search





Impressum
(c) 2002 BMO

"Optimal temperature ladders in replica exchange simulations."
Robert Denschlag, Martin Lingenheil, Paul Tavan
Chem. Phys. Lett. 473, 193-195 (2009)


Abstract:
In replica exchange simulations, a temperature ladder with N rungs spans a given temperature interval. Considering systems with heat capacities independent of the temperature, here we address the question of how large N should be chosen for an optimally fast diffusion of the replicas through the temperature space. Using a simple example we show that choosing average acceptance probabilities of about 45% and computing N accordingly maximizes the round trip rates r across the given temperature range. This result differs from previous analyses which suggested smaller average acceptance probabilities of about 23%. We show that the latter choice maximizes the ratio r/N instead of r.

BMO authors (in alphabetic order):
Robert Denschlag
Martin Lingenheil
Paul Tavan


WWW-Version

mailto: webmaster
Letzte Änderung: 2016-09-14 13:34
-------------------------------------------
nav.inc[abfrage], query:Delete from kurzzeitstatistik where TS<"1709447546"
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO kurzzeitstatistik (Datei, Adresse, id, TS) VALUES ("", "3.239.9.151" , "2652" , "1709448146 " )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------
-------------------------------------------
nav.inc[abfrage], query:INSERT INTO statistik (Datei, Adresse, id, TS, Laufzeit) VALUES ("", "3.239.9.151" , "2652" , "1709448146 ","" )
-------------------------------------------
ERRNO: 0
-------------------------------------------
RESULT:
-------------------------------------------
ABORTED
-------------------------------------------