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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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Mones, Letif, Jones, Andrew, Götz, Andreas W, Laino, Teodoro, Walker, Ross C, Leimkuhler, Ben, Csányi, Gábor, Bernstein, Noam
Formato: Artigo
Idioma:Inglês
Publicado em: BlackWell Publishing Ltd 2015
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Full Papers
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4351341/
https://ncbi.nlm.nih.gov/pubmed/25649827
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23839
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