Dear all,
when processing a pdb file with antechamber, trying to calculate
AM1-BCC charges, the formal charge of the molecule is always set to
zero. Therefore, for charged molecules, AM1 will have a singly
occupied orbital.
Has anybody encountered similar problems?
Thank you very much,
Giulio
Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
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tel 0039-059-2055145
fax 0039-059-2055131
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Received on Wed May 22 2002 - 03:56:25 PDT
