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MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

[Image: see text] MiMiC is a highly flexible, extremely scalable multiscale modeling framework. It couples the CPMD (quantum mechanics, QM) and GROMACS (molecular mechanics, MM) codes. The code requires preparing separate input files for the two programs with a selection of the QM region. This can b...

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Detalles Bibliográficos
Autores principales:	Raghavan, Bharath, Schackert, Florian K., Levy, Andrea, Johnson, Sophia K., Ippoliti, Emiliano, Mandelli, Davide, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Carloni, Paolo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10015468/ https://www.ncbi.nlm.nih.gov/pubmed/36811959 http://dx.doi.org/10.1021/acs.jcim.2c01620

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