title: The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
abstract: The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing QM-MM interface errors by discarding forces near the boundary according to the buffered force-mixing approach. New adaptive thermostats, needed by force-mixing methods, are also implemented. Different variants of the method are benchmarked by simulating the structure of bulk water, water autoprotolysis in the presence of zinc and dimethyl-phosphate hydrolysis using various semiempirical Hamiltonians and density functional theory as the QM model. It is shown that with suitable parameters, based on force convergence tests, the AdBF QM/MM scheme can provide an accurate approximation of the structure in the dynamical QM region matching the corresponding fully QM simulations, as well as reproducing the correct energetics in all cases. Adaptive unbuffered force-mixing and adaptive conventional QM/MM methods also provide reasonable results for some systems, but are more likely to suffer from instabilities and inaccuracies.
authors: Engineering Department, University of Cambridge, Cambridge, CB2 1PZ, United Kingdom.
authors: Letif
authors: L
authors: Mones
authors: Andrew
authors: A
authors: Jones
authors: Andreas W
authors: AW
authors: Götz
authors: Teodoro
authors: T
authors: Laino
authors: Ross C
authors: RC
authors: Walker
authors: Ben
authors: B
authors: Leimkuhler
authors: Gábor
authors: G
authors: Csányi
authors: Noam
authors: N
authors: Bernstein
mesh_terms: D003198:Computer Simulation; D006868:Hydrolysis; D015394:Molecular Structure; D009943:Organophosphorus Compounds / Q000737:chemistry; D011789:Quantum Theory; D012984:Software; D013821:Thermometers; D014867:Water / Q000737:chemistry; D015032:Zinc / Q000737:chemistry
chemical_list: D009943:Organophosphorus Compounds; D014867:Water; C007477:dimethyl phosphate; D015032:Zinc
keywords: adaptive quantum-mechanics/molecular-mechanics; force-mixing; multiscale; quantum-mechanics/molecular-mechanics
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