Calculation of free energy differences for water from computer simulations

Free energy differences for water at different temperatures have been calculated from Monte Carlo computer simulations using both ratio overlap and umbrella sampling methods. The problems of calculating precise values from these methods are discussed. Three models for water (ST2, TIPS2 and PE) have...

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Bibliographic Details
Published in:Chemical physics letters 1985-01, Vol.113 (4), p.372-379
Main Authors: Sussman, F., Goodfellow, J.M., Barnes, P., Finney, J.L.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
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Summary:Free energy differences for water at different temperatures have been calculated from Monte Carlo computer simulations using both ratio overlap and umbrella sampling methods. The problems of calculating precise values from these methods are discussed. Three models for water (ST2, TIPS2 and PE) have been used in these calculations which have been compared with experimental estimates for the configurational free energy. The importance of being able to predict accurate mean potential energies as well as accurate energy distributions is emphasised.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(85)80384-5