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The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives

Masia, Marco and Guàrdia, Elvira and Nicolini, Paolo (2014) The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives. International journal of quantum chemistry, Vol. 114 (16), p. 1036-1040. ISSN 0020-7608. eISSN 1097-461X. Article.

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DOI: 10.1002/qua.24621

Abstract

Among the various approaches to multiscale simulations, in recent years, force matching has been known for a quick growth. The method is based on a least-square fit of reference properties obtained from simulations at a certain scale, to parameterize the force field for coarser-grained scale simulations. Its advantage with respect to conventional schemes used for parameterizing force fields, lies in that only physically accessible configurations are sampled, and that the number of reference data per configuration is large. In this perspective article, we discuss some recent findings on the tailoring of the objective function, on the choice of the empirical potential, and on the way to improve the quality of the reference calculations. We present pros and cons of the algorithm, and we propose a road map to future developments.

Item Type:Article
ID Code:10332
Status:Published
Refereed:Yes
Uncontrolled Keywords:Force matching, multiscale simulations, force field parameterization
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:001 Università di Sassari > 01-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:John Wiley & Sons
ISSN:0020-7608
eISSN:1097-461X
Deposited On:17 Nov 2014 17:05

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