Improving efficiency in SMD simulations through a hybrid differential relaxation algorithm

The fundamental object for studying a (bio)chemical reaction obtained from simulations is the free energy profile, which can be directly related to experimentally determined properties. Although quite accurate hybrid quantum (DFT based)-classical methods are available, achieving statistically accura...

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Detalles Bibliográficos
Autores principales:	Ramírez, C.L., Zeida, A., Jara, G.E., Roitberg, A.E., Martí, M.A.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_15499618_v10_n10_p4609_Ramirez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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