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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«L'amore che muove il sol e l 'altre stelle»
Dante Alighieri
(La Divina Commedia)
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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
