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Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

Author
Sala Viñas, J.; Guardia, E.; Marti, J.; Spangberg, D.; Masia, M.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2012-02-02
Volume
136
Number
5
First page
054103-1
Last page
054103-10
DOI
https://doi.org/10.1063/1.3679402 Open in new window
Repository
http://hdl.handle.net/2117/15109 Open in new window
URL
http://jcp.aip.org/resource/1/jcpsa6/v136/i5/p054103_s1 Open in new window
Abstract
In the quest towards coarse-grained potentials and new water models, we present an extension of the force matching technique to parameterize an all-atom force field for rigid water. The methodology presented here allows to improve the matching procedure by first optimizing the weighting exponents present in the objective function. A new gauge for unambiguously evaluating the quality of the fit has been introduced; it is based on the root mean square difference of the distributions of target prop...
Citation
Sala Viñas, J. [et al.]. Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field. "Journal of chemical physics", 02 Febrer 2012, vol. 136, núm. 5, p. 054103-1-054103-10.
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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