TY - JOUR
T1 - Kirkwood-Buff Thermodynamics Derived from Grand Canonical Molecular Dynamics and DRISM Calculations
AU - Lynch, Gillian C.
AU - Perkyns, John S.
AU - Pettitt, B. Montgomery
N1 - Funding Information:
The authors thank the Robert A. Welch Foundation, NIH, and Texas coordinating board for partial support. We also thank Ninad V. Prabhu for helpful and stimulating discussions.
Copyright:
Copyright 2019 Elsevier B.V., All rights reserved.
PY - 1999/5/1
Y1 - 1999/5/1
N2 - The grand canonical ensemble techniques - both Monte Carlo and molecular dynamics - have become very popular in recent years, but no direct link between the number fluctuation results from these simulation methods and a Kirkwood-Buff theory has been established. In this article we look at Kirkwood-Buff integrals computed using thermodynamic averages derived from grand canonical ensemble molecular dynamics simulations and compare them to similar quantities derived from the dielectrically consistent reference interaction site model many-body theory. These calculations will be carried out for three different water models, SPC, SPC/E, and TIP3P.
AB - The grand canonical ensemble techniques - both Monte Carlo and molecular dynamics - have become very popular in recent years, but no direct link between the number fluctuation results from these simulation methods and a Kirkwood-Buff theory has been established. In this article we look at Kirkwood-Buff integrals computed using thermodynamic averages derived from grand canonical ensemble molecular dynamics simulations and compare them to similar quantities derived from the dielectrically consistent reference interaction site model many-body theory. These calculations will be carried out for three different water models, SPC, SPC/E, and TIP3P.
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U2 - 10.1006/jcph.1998.6183
DO - 10.1006/jcph.1998.6183
M3 - Article
AN - SCOPUS:0000989926
SN - 0021-9991
VL - 151
SP - 135
EP - 145
JO - Journal of Computational Physics
JF - Journal of Computational Physics
IS - 1
ER -