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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations

We present a toolkit that allows for the preparation of QM/MM input files from a conformational ensemble of molecular geometries. The package is currently compatible with trajectory and topology files in Amber, CHARMM, GROMACS and NAMD formats, and has the possibility to generate QM/MM input files f...

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Detalles Bibliográficos
Autores principales:	Cárdenas, Gustavo, Lucia‐Tamudo, Jesús, Mateo‐delaFuente, Henar, Palmisano, Vito F., Anguita‐Ortiz, Nuria, Ruano, Lorena, Pérez‐Barcia, Álvaro, Díaz‐Tendero, Sergio, Mandado, Marcos, Nogueira, Juan J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley & Sons, Inc. 2022
Materias:	Research Articles
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10107847/ https://www.ncbi.nlm.nih.gov/pubmed/36507763 http://dx.doi.org/10.1002/jcc.27018

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