AMBER Archive (2007)

Subject: AMBER: RESP question

From: Eddie Men (pckboy_at_gmail.com)
Date: Fri Nov 09 2007 - 18:33:16 CST

I want to model a PO3 group attached to some aminoacid part of a protein.
I am going to model this piece as a quantum mechanical region, and as
per the ansatz, I have to provide the charge of the QM region.

the question is what charge do I give it?. The ion has a charge of -3,
however,
I can not do this since the group is attached and would have a charge -1.
Should i get resp charges for the phosphate PLUS the amino?.

Whats the way of doing this?. Notice that my question is also a little
generic,
i.e. applies to other cases.

Any idea?

Eddie
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