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. (C) 2014 Wiley Periodicals, Inc.
The Force Matching Approach to Multiscale Simulations: Merits, Shortcomings, and Future Perspectives
Masia Marco;
2014
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. (C) 2014 Wiley Periodicals, Inc.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
