Abstract:Parametrization of the bonded part of molecular mechanics
(MM)
force fields (FFs) is typically done by fitting reference quantum
mechanical (QM) energies or forces of representative structures. FFs
for small molecules are constructed in incremental parametrization
procedures, where parameters developed previously are retained for
novel molecules, followed by optimization of missing, not previously
optimized parameters. Equilibrium QM and MM geometries of molecules
can deviate due to parameters transferred from… Show more
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