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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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| Publicat a: | J Comput Chem |
|---|---|
| Autors principals: | , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
BlackWell Publishing Ltd
2015
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| Matèries: | |
| Accés en línia: | 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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