Is it possible for you to use a pdb file as input for Antechamber?
Granted it was for Mg2+, but I used a pdb file for calculation in
Antechamber, and it worked great for charge calculation in a
chlorophyl (A and B) for PS I.
If your system is not neutral, you will have to take the
ANTECHAMBER_MUL.MOP file created by Antechamber and modify
it to change the charge. You can then just call up MOPAC
directly to have it run the calculation.
Hope this helps
Rhonda
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Received on Fri Sep 26 2003 - 18:53:01 PDT
