Re: AMBER: RESP calculation on Copper containing molecule

From: FyD <>
Date: Fri, 04 Jul 2008 12:25:42 +0200


> In order to calculate RESP charges for a Copper containing
> molecule, I started off by running a Gaussian calculation to obtain the
> esp (pop=mk, iop(6/33=2,6/42=6)). Gaussian crashes complaining "
> radius for atom 1 atomic number 29." So I reran the job with
> pop=(mk,ReadRadii) and specified a value of 1.4 for the radius. Is this
> the value others use for Cu?

GAMESS provides I think 1.8. This means you could use this value in Gaussian.

This problem is solved automatically if you use R.E.D. to compute ESP or RESP charge

regards, Francois

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
Received on Sun Jul 06 2008 - 06:07:43 PDT
Custom Search