MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
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DOI: 10.1021/acs.jcim.2c01620
Abstract: 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… read more here.
Keywords: toolkit mimic; input files; mimicpy efficient; mechanics ... See more keywords