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Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching

Author
Nicolini, P.; Guardia, E.; Masia, M.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2013-11-14
Volume
139
Number
18
First page
184111-1
Last page
184111-5
DOI
https://doi.org/10.1063/1.4829444 Open in new window
Project funding
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repository
http://hdl.handle.net/2117/21290 Open in new window
Abstract
In this work, ab initio parametrization of water force field is used to get insights into the functional form of empirical potentials to properly model the physics underlying dispersion interactions. We exploited the force matching algorithm to fit the interaction forces obtained with dispersion corrected density functional theory based molecular dynamics simulations. We found that the standard Lennard-Jones interaction potentials poorly reproduce the attractive character of dispersion forces. T...
Citation
Nicolini, P.; Guardia, E.; Masia, M. Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching. "Journal of chemical physics", 14 Novembre 2013, vol. 139, núm. 18, p. 184111-1-184111-5.
Keywords
Dispersion interaction, Dispersion-corrected density functional, Dynamical properties, Empirical potentials, First principle calculations, Force-matching algorithm, Lennard-Jones interaction potential, Molecular dynamics simulations
Group of research
CEBIM - Molecular Biotechnology Centre
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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