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Improving the force matching algorithm: Application to a simple point charge flexible model of water
Sala Viñas, Jonàs; Guàrdia Manuel, Elvira; Masia, Marco
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
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.
Peer Reviewed
Àrees temàtiques de la UPC::Física::Física molecular
Force matching algorithm
Flexible water
info:eu-repo/semantics/publishedVersion
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