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The adaptive buffered force QM/MM method in the CP2K and AMBER software packages

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 th...

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Detalles Bibliográficos
Autores principales:	Mones, Letif, Jones, Andrew, Götz, Andreas W, Laino, Teodoro, Walker, Ross C, Leimkuhler, Ben, Csányi, Gábor, Bernstein, Noam
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	BlackWell Publishing Ltd 2015
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4351341/ https://www.ncbi.nlm.nih.gov/pubmed/25649827 http://dx.doi.org/10.1002/jcc.23839

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