[AMBER] RESP charge of heavy metal contained complex

From: Jia Xu <xujia.ruc.gmail.com>
Date: Thu, 24 Jun 2010 23:37:00 +0800

Dear all,

    I am trying to simulate a peptide with a metal-containing complex. As
shown in the attached picture, the gold atom (yellow ball) of
phenanthroline-gold is bound to N and S atoms of HIS and CYS, respectively.
I used to calculate the resp charge of non-standard residue by R. E. D. III.
It works fine. But I have no experience to work on small molecules.

   I would like to know if it possible to obtain the RESP charge of such a
heavy-metal contained complex which is bound to two residues?

  Any suggestion will be greatly appreciated!



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Received on Thu Jun 24 2010 - 09:00:03 PDT
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