Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Vlugt, T.J.H. (Thijs)

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Publication date

January 2016

DOI

10.1021/acs.jctc.5b01230

Publisher

TU Delft

ISSN

1549-9618

Citation count (estimate)

Abstract

Software illustrating the algorithms outlined in the following publication: Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble A. Poursaeidesfahani, A. Torres-Knoop, D. Dubbeldam, T.J.H. Vlugt Journal of Chemical Theory and Computation, 2016, 12, 1481-1490. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b0123

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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Abstract

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Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble

Abstract

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