MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculations
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DOI: 10.1002/jcc.27018
Abstract: 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… read more here.
Keywords: mechanics molecular; setup quantum; quantum mechanics; toolkit setup ... See more keywords