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Free energy calculations for a flexible water model.

Abstract:

In this work, we consider the problem of calculating the classical free energies of liquids and solids for molecular models with intramolecular flexibility. We show that thermodynamic integration from the fully-interacting solid of interest to a Debye crystal reference state, with anisotropic harmonic interactions derived from the Hessian of the original crystal, provides a straightforward route to calculating the Gibbs free energy of the solid. To calculate the molecular liquid free energy, ...

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Publication status:
Published

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Publisher copy:
10.1039/c1cp21520e

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical chemistry chemical physics : PCCP
Volume:
13
Issue:
44
Pages:
19714-19727
Publication date:
2011-11-01
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Source identifiers:
175164
Language:
English
Pubs id:
pubs:175164
UUID:
uuid:f28e7065-7434-47fe-a40d-cce95ee957b9
Local pid:
pubs:175164
Deposit date:
2012-12-19

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