Carregant...
Carregant...

Vés al contingut (premeu Retorn)

Improving the force matching algorithm: application to a simple point charge flexible model of water

Autor
Guardia, E.; Masia, M.; Sala, J.
Tipus d'activitat
Article en revista
Revista
Computer physics communications
Data de publicació
2011-09
Volum
182
Número
9
Pàgina inicial
1954
Pàgina final
1957
DOI
https://doi.org/10.1016/j.cpc.2010.12.004 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/13118 Obrir en finestra nova
URL
http://www.sciencedirect.com/science/article/pii/S0010465510004753 Obrir en finestra nova
Resum
In the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based on pairwise potentials. In this contribution we will present a refined version of the method which has been applied to parameterize a new force field for flexible water. Static and dynamical properties of the new water model reproduce fairly well the ab initio results. This enric...
Citació
Sala, J.; Guardia, E.; Masia, M. Improving the force matching algorithm: Application to a simple point charge flexible model of water. "Computer physics communications", Setembre 2011, vol. 182, núm. 9, p. 1954-1957.
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants