Date: Wed, 28 Mar 2001 17:25:53 -0800
From: Elsa Sousa Henriques
Subject: Re: Resp
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!
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
(I INVENTED the 1.20 value, you have to look for the actual one)
Hope it helps,