Does CORINA calculate energies comparable to FF or QM calculations?
CORINA does not calculate “real” energies such as obtained from FF or QM calculations. Internally, CORINA uses symbolic energy values (that have been derived from FF calculations) only for ring systems. For ring systems, a full conformational analysis is performed in order to identify a low-energy conformation. Finally, the ring systems are relaxed in a so-called “pseudo” force field to optimize the ring skeletons, but without calculating “real” energies.
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