Rights accessRestricted access - publisher's policy
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.
CitationSala, 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.
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder. If you wish to make any use of the work not provided for in the law, please contact: email@example.com