Partial Charge of Oxygen in a Methoxy Group

Xu Wang wang at gpu.srv.ualberta.ca
Wed Aug 2 13:57:55 EST 2000


We are trying to minimize the energy of a small organic molecule containing a methoxy group attached to an aromatic ring using the
CHARMM force field.  However, there doesn't seem to be a type defined for the oxygen involved in the methoxy group.  We want to
construct a type ourselves but have no clue what the partial charge should be on such an oxygen.  Does anybody out there have any
clue?  All responses are appreciated.






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