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

Sala, Jonàs and Guàrdia, Elvira and Masia, Marco (2011) Improving the force matching algorithm: application to a simple point charge flexible model of water. Computer Physics Communications, Vol. 182 (9), p. 1954-1957. eISSN 1879-2944. Article.

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DOI: 10.1016/j.cpc.2010.12.004

Abstract

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 enriched version of the method could possibly be applied to produce a fully flexible force field for any molecular systems where intramolecular motion plays a central role.

Item Type:Article
ID Code:5460
Status:Published
Refereed:Yes
Uncontrolled Keywords:Force matching, flexible water, ab initio, force field
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier
eISSN:1879-2944
Copyright Holders:© 2010 Elsevier
Deposited On:18 Feb 2011 13:33

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