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OESetForceFieldDummyAtomΒΆ

void OESetForceFieldDummyAtom(OEChem::OEAtomBase *atom)

Modify information associated with an atom to indicate that if the atom has atomic number OEElemNo.Du it can be used for certain force field calculations where it would not normally be be valid.

Note

Currently, only MMFF and Amber support support dummy atoms at all, and even then only for calculations involving non-bonded terms and when this special indication has been set.

Note

This function is defined in the OEChem TK, but in the OEFF main namespace.