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Simulated tempering

Whereas parallel tempering works in the product space of canonical ensembles, simulated tempering virtually dynamically integrates over the temperature space within a single simulation [92,93]. Each inverse temperature in the discrete set P . . . fh... Pi [Pg.109]

Marinarl E and Parlsl G 1992 Simulated tempering a new Monte Carlo scheme Europhys. Lett. 19 451-8... [Pg.2283]

Marinari, E. Parisi, G., Simulated tempering a new Monte Carlo scheme, Euro-phys. Lett. 1992,19, 451 58... [Pg.30]

Mitsutake, A. Okamoto, Y., Replica-exchange simulated tempering method for simulations of frustrated systems, Chem. Phys. Lett. 2000, 332, 131-138... [Pg.386]

The common multicanonical techniques such as replica-exchange or simulated tempering have been described and reviewed extensively in different contexts [124], They interface naturally with MC simulations as they are cast as (biased or unbiased) random walks in terms of a control parameter — usually temperature. They work by exchanging information between the different conditions, thereby allowing increased barrier crossing and quicker convergence of sampling at all conditions of interest. [Pg.68]

Extended sampling strategies utilizing this kind of representation appear in the literature with a variety of titles expanded ensemble [23], simulated tempering [24], and temperature scaling [25]. [Pg.18]

Verkhivker GM (2004) Computational analysis of ligand binding dynamics at the intermolecular hot spots with the aid of simulated tempering and binding free energy calculations, Mol J Graph Model, 22(5) 335-348... [Pg.325]

A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov and P. N. Vorontsov-Velyaminov (1992) New Approach to Monte-Carlo Calculation of the Free-Energy - Method of Expanded Ensembles. J. Chem. Phys. 96, p. 1776 E. Marinari and G. Parisi (1992) Simulated Tempering - A New Monte-Carlo Scheme. Europhysics Lett. 19, p. 451... [Pg.64]

E. Marinari and G. Parisi (1992) Simulated tempering A new Monte Carlo scheme. Europhys. Lett. 19, p. 451... [Pg.637]

PT has also been used successfully to perform ergodic simulations with Lennard-Jones clusters in the canonical and microcanonical ensembles [53,54]. Using simulated tempering as well as PT, Irback and Sandelin studied the phase behavior of single homopolymers in a simple hydro-phobic/hydrophilic off-lattice model [55]. Yan and de Pablo [56] used multidimensional PT in the context of an expanded grand canonical ensemble to simulate polymer solutions and blends on a cubic lattice. They indicated that the new algorithm, which results from the combination of a biased, open ensemble and PT, performs more efficiently than previously available teehniques. In the context of atomistic simulations PT has been employed in a recent study by Bedrov and Smith [57] who report parallel... [Pg.218]

See other pages where Simulated tempering is mentioned: [Pg.2263]    [Pg.560]    [Pg.236]    [Pg.23]    [Pg.303]    [Pg.306]    [Pg.306]    [Pg.6]    [Pg.2263]    [Pg.373]    [Pg.388]    [Pg.389]    [Pg.390]    [Pg.48]    [Pg.180]    [Pg.221]    [Pg.109]    [Pg.109]    [Pg.110]    [Pg.303]    [Pg.41]   
See also in sourсe #XX -- [ Pg.51 ]

See also in sourсe #XX -- [ Pg.180 ]



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