arsenic topology and parameter files

Sangeetha Vedula vedula at anchor.chem.upenn.edu
Wed Apr 14 14:48:21 EST 2004


Hello

I fixed the spacing problem in the pdb file. Now, xplo2d recognizes
arsenic but it still does not give it it's parameters. It says:

! NONBonded ASX1 0.0 0.00 0.00 0.00 ! >>> WARNING - No data for Arsenic;
set yourself

This is the same sentence that the parameter file in HIC-UP says. I was
wondering if someone has any idea where to find these values. I searched
the internet with all kinds of search terms but couldn't figure out the
values.

Thanks in advance for any suggestions,

Sangeetha.

L. Sangeetha Vedula
Graduate Student
Roy & Diana Vagelos Laboratories
Department of Chemistry
Penn

231S 34th St
Phone 215-89(8-2227)
Fax   215-573-2112
email id: at the top of this email :-)

On Tue, 13 Apr 2004, Gerard DVD Kleywegt wrote:

> > As. xplo2d does not recognize As. It assumes an As atom is a C instead.
>
> it shouldn't, provided the "AS" is in the correct columns of the atom name
> (e.g., "AS  " rather than " AS ")
>
> --gerard
>
> ******************************************************************
>                         Gerard J.  Kleywegt
>     [Research Fellow of the Royal  Swedish Academy of Sciences]
> Dept. of Cell & Molecular Biology  University of Uppsala
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>
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