AMBER Archive (2007)

Subject: Re: AMBER: RESP Charges for Charged Carboxylate in Organic Ligand

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Quoting Akshay Patny <akshay17_at_olemiss.edu>:

> Carboxylate Carbon (C32) > 0.9513
> 1st Carboxylate Oxygen (01) > - 0.8119
> 2nd Carboxylate Oxygen (02) > - 0.8119
>
> Please suggest me if these charges look reasonable for
> charged carboxylate moiety (it does add to a formal -1
> charge approximately).

You could look at the F-33 R.E.DD.B. project for comparison...
With the corresponding mol2 file:
http://www.u-picardie.fr/labo/lbpd/REDDB/up/F-33/tripos1.mol2

I guess you should find other COO- chemical groups in R.E.DD.B.

regards, Francois

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• Next message: Yusheng Dou: "AMBER: (no subject)"
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• In reply to: Akshay Patny: "AMBER: RESP Charges for Charged Carboxylate in Organic Ligand"
• Next in thread: FyD: "AMBER: Dihedral FF parameters"
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