(Q33390720)

26 July 2017

title

Estimating errors in free energy calculations from thermodynamic integration using fitted data (English)

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26 July 2017

Enrique de Miguel

1

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26 July 2017

language of work or name

English

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publication date

1 December 2008

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Journal of Chemical Physics

26 July 2017

published in

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26 July 2017

volume

129

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issue

21

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26 July 2017

page(s)

214112

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A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters

26 July 2017

cites work

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Comparison of efficiency and bias of free energies computed by exponential averaging, the Bennett acceptance ratio, and thermodynamic integration

21 January 2018

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Statistically optimal analysis of samples from multiple equilibrium states

21 January 2018

1 reference

Freezing by monte carlo phase switch

21 January 2018

1 reference

Determination of the melting point of hard spheres from direct coexistence simulation methods.

21 January 2018

1 reference

System-size dependence of the free energy of crystalline solids

21 January 2018

1 reference

Solid-liquid phase coexistence of the Lennard-Jones system through phase-switch Monte Carlo simulation.

21 January 2018

1 reference

Revisiting the Frenkel-Ladd method to compute the free energy of solids: the Einstein molecule approach.

21 January 2018

1 reference

New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres

21 January 2018

1 reference

Finite-size corrections to the free energies of crystalline solids

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3023062

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26 July 2017

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