The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives
Article first published online: 4 FEB 2014
Copyright © 2014 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: VIIIth Congress of the International Society for Theoretical Chemical Physics
Volume 114, Issue 16, pages 1036–1040, August 15, 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 1036–1040. DOI: 10.1002/qua.24621, , .
- Issue published online: 2 JUL 2014
- Article first published online: 4 FEB 2014
- Manuscript Accepted: 17 JAN 2014
- Manuscript Revised: 13 JAN 2014
- Manuscript Received: 22 NOV 2013
- Barcelona Supercomputing Center—Centro Nacional de Supercomputación . Grant Numbers: QCM-2009-1-0014 , QCM-2008-3-0012 , QCM-2008-2-0010
- EU Marie Curie Fellowship programme FP7-PEOPLE-2011-IOF . Grant Number: PIOF-GA-2011-299345
- Spanish MINECO . Grant Number: FIS2012-39443-C02-01
- Government of Catalonia . Grant Number: 2009SGR-1003
- European Social Fund . Grant Number: CZ.1.07/2.3.00/30.0034
- force matching;
- multiscale simulations;
- force field parameterization
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. © 2014 Wiley Periodicals, Inc.