Re: Resp

From: Elsa Sousa Henriques <eshenriq_at_fc.up.pt>
Date: Wed 28 Mar 2001 17:25:53 -0800

Yanni Wang wrote:
>
> Dear amber users,
>
> I tried to use " # B3LYP/LANL2DZ pop=mk iop(6/33=2) " to get
> electrostatic points of Cis-platin from G98 in a form that Resp
> understands. However, the calculation crashed with the information "
> GetVDW: no radius for atom 1 atomic number 78". Does someone know
> how to solve this problem? Are there some other ways to get charge
> distribution of Pt that can be used for MD?
>
> Thanks for any help in advance!
>
> Yanni

You have to use the pop=(mk,readrad) options and add the Pt VDW
radius (in Angstroms) at the end of the g98 input file, after your
molecule coordinates, i.e.,

-----------
...
# B3LYP/LANL2DZ pop=(mk,readrad) iop(6/33=2) ...
... ... ... ...
Atom xcoord ycoord zcoord

Pt 1.20
-----------

(I INVENTED the 1.20 value, you have to look for the actual one)

Hope it helps,

Elsa
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Elsa F. Sousa Henriques e-mail: eshenriq_at_fc.up.pt
Dept. Quimica, FCUP phone: +351-22-6082827
Rua do Campo Alegre, 687 fax: +351-22-6082959
4169-007 PORTO
Received on Wed Mar 28 2001 - 17:25:53 PST
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