Quoting rebeca <rebeca.mmb.pcb.ub.es>:
> Thank you for your answer. I have already done it. But I would like to see
> the difference between doing it with one monomer and the total dimer,
> because for example, the distribution of the charges is not the same and it
> would be affected by the hydrogen bonds formed between both monomers.
> Any idea?
Usually you avoid the conformation(s) with H-bond(s) when you derive
RESP charges (MEP computed with the HF/6-31G* theory level) because it
leads to over-polarization effect...
regards, Francois
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Fri Dec 05 2008 - 18:00:05 PST
