Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching
Visualitza/Obre
Cita com:
hdl:2117/21290
Tipus de documentArticle
Data publicació2013-11-14
Condicions d'accésAccés obert
Llevat que s'hi indiqui el contrari, els
continguts d'aquesta obra estan subjectes a la llicència de Creative Commons
:
Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
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. This drawback can be resolved by accounting for the distinctive short range behavior of dispersion interactions, multiplying the r −6 term by a damping function. We propose two novel parametrizations of the force field using different damping functions. Structural and dynamical properties of the new models are computed and compared with the ones obtained from the non-damped force field, showing an improved agreement with reference first principle calculations.
CitacióNicolini, 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.
ISSN0021-9606
Fitxers | Descripció | Mida | Format | Visualitza |
---|---|---|---|---|
1.4829444.pdf | 351,1Kb | Visualitza/Obre |