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Marco Masia, Elvira Guàrdia and Paolo Nicolini The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives International Journal of Quantum Chemistry 114

Article first published online: 4 FEB 2014 | DOI: 10.1002/qua.24621

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Force Matching (FM) is a coarse-graining technique for the interaction potential. Using FM, a large molecule like deca-alanine polypeptide is described as a coarse-grained oligomer where the multi-atomic aminoacids are replaced by simpler interaction sites. The main advantage of FM over conventional parametrized force-fields lies in that only physically accessible configurations are sampled, and that the number of reference data per configuration is large.

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