1 / 3

A technique to increase the conf. exploration

Replica Exchange Methodology (REM*) REMD when coupled to Molecular Dynamics smartly combines: • multiple-copy, • simulated tempering (simulated annealing), • Monte Carlo and • Molecular Dynamics … methods. *Sugita Y. and Okamoto Y., CPL 314:141-151 (1999).

lidia
Télécharger la présentation

A technique to increase the conf. exploration

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Replica Exchange Methodology (REM*) • REMD when coupled to Molecular Dynamics • smartly combines:• multiple-copy, • • simulated tempering (simulated annealing), • • Monte Carlo and • • Molecular Dynamics • … methods *Sugita Y. and Okamoto Y., CPL 314:141-151 (1999) A technique to increase the conf. exploration

  2. The Method REMD or REM in principle: • Construct M replicas Mi (i=1, … , M) of your system at • M temperatures Ti (i=1, … , M), Ti=T0.exp(k.i) • Each replica Mi is propagated simultaneously and independently for a certain number of MD (or MC) steps • Pick pairs of consecutive replicas (i, i1), and exchange them (their temperature) with the acceptance probability • (Metropolis criterion): • T(Mi|Mj) = 1, for   0, • exp(-) compared to r  [0;1], for   0. b=1/kT

  3. The Method REMD or REM in principle: Schematic time evolution of a REMD simulation

More Related