AMBER Archive (2006)

Subject: Re: AMBER: Details about Gaussian basis set for Cobalt complex

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Aug 21 2006 - 07:28:49 CDT

Quoting "S.Sundar Raman" <sundar02_at_gmail.com>:

> I would like to compute the RESP charge for Cobalt 3+ complex. I had gone
> through the following article which calculates the RESP charge for the
> cobalt hex amine complex and used those values in Amber simulation.
>
> *Insight into the stabilization of A-DNA by specific ion association:
> spontaneous B-DNA to A-DNA transitions observed in molecular dynamics
> simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III) •
> ARTICLE
> **Structure, Volume 5, Issue 10, 15 October 1997, Pages 1297-1311 *
> Thomas E Cheatham, III and Peter A Kollman
>
> I would like to calculate Co 3+ complex ESP charges using Gaussian
> package. I tried with Hf/6-31G** basis set. It failed with an error "*GetVDW:
> no radius for atom 1 atomic number 27*". Therefore i would like to know
> the basis set which has information about Cobalt 3+. Eagerly waiting for
> your valuable reply.

You can use R.E.D. http://www.u-picardie.fr/labo/lbpd/RED/
The radii for metals are automatically set. You can also add your own
values: See the R.E.D.II manual end of page 16 in this case.

R.E.D. automatically handle chemical elements up to Br.

regards, Francois

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