Achieving ergodic sampling using replica-exchange free-energy calculations

Molecular Simulation

Volumn 40, Issue 1-3, 2014, Pages 218-228

  Comer, Jeffrey ^a   Roux, Benoît ^b,c   Chipot, Christophe ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CHICAGO   (United States)

Author keywords

entropy calculations; free energy calculations; multiple walkers; parallel tempering; replica exchange algorithms

Indexed keywords

COMPUTATION THEORY; ENTROPY; IMPORTANCE SAMPLING; PERTURBATION TECHNIQUES; TEMPERING;

ADAPTIVE BIASING FORCES; COLLECTIVE VARIABLES; ENTROPY OF HYDRATIONS; FREE ENERGY PERTURBATION; FREE-ENERGY CALCULATIONS; MOLECULAR SIMULATIONS; PARALLEL TEMPERING; REPLICA EXCHANGE;

FREE ENERGY;

EID: 84896773262     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2013.841909     Document Type: Article

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