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

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 be a tedious proced...

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Veröffentlicht in:	Journal of chemical information and modeling 2023-03, Vol.63 (5), p.1406-1412
Hauptverfasser:	Raghavan, Bharath, Schackert, Florian K., Levy, Andrea, Johnson, Sophia K., Ippoliti, Emiliano, Mandelli, Davide, Olsen, Jógvan Magnus Haugaard, Rothlisberger, Ursula, Carloni, Paolo
Format:	Artikel
Sprache:	eng
Schlagworte:	Application Note Human error Humans Modular design Modular structures Molecular Dynamics Simulation Quantum mechanics Quantum Theory Software
Online-Zugang:	Volltext
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