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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).

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A technique to increase the conf. exploration

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  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

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