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

Autor
Masia, M.; Guardia, E.; Nicolini, P.
Tipus d'activitat
Article en revista
Revista
International journal of quantum chemistry
Data de publicació
2014-08-15
Volum
114
Número
16
Pàgina inicial
1036
Pàgina final
1040
DOI
https://doi.org/10.1002/qua.24621 Obrir en finestra nova
Projecte finançador
SIMULACION A NANOESCALA DE FASES CONDENSADAS: SALES FUNDIDAS, DISOLUCIONES IONICAS Y LÍQUIDOS MOLECULARES
Repositori
http://hdl.handle.net/2117/23978 Obrir en finestra nova
URL
http://onlinelibrary.wiley.com/enhanced/doi/10.1002/qua.24621/ Obrir en finestra nova
Resum
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...
Citació
Masia, M.; Guardia, E.; Nicolini, P. The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives. "International journal of quantum chemistry", 15 Agost 2014, vol. 114, núm. 16, p. 1036-1040.
Paraules clau
FIELDS, PARAMETRIZATION, POTENTIALS, force field parameterization, force matching, multiscale simulations
Grup de recerca
CEBIM - Centre de Biotecnologia Molecular
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants