1 / 3

Enhancing Molecular Dynamics Simulations with Replica Exchange Molecular Dynamics (REMD)

This document explores the methodology of Replica Exchange Molecular Dynamics (REMD), a powerful technique that enhances the exploration of conformational space in molecular simulations. By coupling several replicas of a system at different temperatures, REMD enables efficient sampling through simultaneous propagation and temperature exchanges based on the Metropolis criterion. This combination of simulated tempering, Monte Carlo methods, and molecular dynamics provides a robust framework for exploring complex molecular systems, ultimately improving the reliability of computational predictions.

lidia
Télécharger la présentation

Enhancing Molecular Dynamics Simulations with Replica Exchange Molecular Dynamics (REMD)

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