Estimating entropies from molecular dynamics simulations

Peter, Christine; Oostenbrink, Chris; van Dorp, Arthur; van Gunsteren, Wilfred F.

Estimating entropies from molecular dynamics simulations

Files

Peter_2-a9dnbhp0ck93.pdf(119.76 KB)

Date

2004

Authors

Peter, Christine

Oostenbrink, Chris

van Dorp, Arthur

van Gunsteren, Wilfred F.

Publication type

Journal article

Publication status

Published

Published in

The Journal of Chemical Physics ; 120 (2004), 6. - pp. 2652-2661. - ISSN 0021-9606. - eISSN 1089-7690

Abstract

While the determination of free-energy differences by MD simulation has become a standard procedure for which many techniques have been developed, total entropies and entropy differences are still hardly ever computed. An overview of techniques to determine entropy differences is given, and the accuracy and convergence behavior of five methods based on thermodynamic integration and perturbation techniques was evaluated using liquid water as a test system. Reasonably accurate entropy differences are obtained through thermodynamic integration in which many copies of a solute are desolvated. When only one solute molecule is involved, only two methods seem to yield useful results, the calculation of solute-solvent entropy through thermodynamic integration, and the calculation of solvation entropy through the temperature derivative of the corresponding free-energy difference. One-step perturbation methods seem unsuitable to obtain entropy estimates.

Subject (DDC)

540 Chemistry

Cite This

ISO 690

PETER, Christine, Chris OOSTENBRINK, Arthur VAN DORP, Wilfred F. VAN GUNSTEREN, 2004. Estimating entropies from molecular dynamics simulations. In: The Journal of Chemical Physics. 120(6), pp. 2652-2661. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.1636153

BibTex

@article{Peter2004-02-08Estim-40151,
  year={2004},
  doi={10.1063/1.1636153},
  title={Estimating entropies from molecular dynamics simulations},
  number={6},
  volume={120},
  issn={0021-9606},
  journal={The Journal of Chemical Physics},
  pages={2652--2661},
  author={Peter, Christine and Oostenbrink, Chris and van Dorp, Arthur and van Gunsteren, Wilfred F.}
}

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