Direct determination of discrete harmonic bath parameters from molecular dynamics simulations.

Autor: Walters PL; Department of Chemistry, 600 S. Goodwin Avenue, University of Illinois, Urbana, Illinois, 61801., Allen TC; Department of Chemistry, 600 S. Goodwin Avenue, University of Illinois, Urbana, Illinois, 61801., Makri N; Department of Chemistry, 600 S. Goodwin Avenue, University of Illinois, Urbana, Illinois, 61801.
Jazyk: angličtina
Zdroj: Journal of computational chemistry [J Comput Chem] 2017 Jan 15; Vol. 38 (2), pp. 110-115. Date of Electronic Publication: 2016 Nov 14.
DOI: 10.1002/jcc.24527
Abstrakt: We present a direct procedure for determining the parameters of a discrete harmonic bath modeling the influence of a complex condensed phase environment on the system of interest. The procedure employs an efficient discretization of the spectral density into modes that correspond to equal fractions of the reorganization energy. The new procedure uses directly the classical correlation function (available from molecular dynamics calculations) as input, avoiding numerical computation of the spectral density by means of a discrete Fourier transform. Convergence is obtained using a shorter time length of the correlation function, leading to significant computational savings. © 2016 Wiley Periodicals, Inc.
(© 2016 Wiley Periodicals, Inc.)
Databáze: MEDLINE
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