Dear Ilya and David,
Thanks a lot for your reply.
Ilya, so you i can use those charges directly?
thanks a lot in advance
s
On Nov 6, 2007 11:36 AM, Ilyas Yildirim <yildirim.pas.rochester.edu> wrote:
> If you use antechamber to calculate the charges, they wont be resp
> charges. For HEME, the parameters are already calculated. Look at the
> following site:
>
> http://pharmacy.man.ac.uk/amber/
>
> My rule of thumb is not to calculate something if it is already done. Use
> the HEME parameters from the above site.
>
> Best,
>
> On Tue, 6 Nov 2007, snoze pa wrote:
>
> > Dear Amber community,
> > I am working on a heme protein and wondering if I can calculate the
> charges
> > on HEME using antechamber. If anybody has any prior experience in this
> then
> > please let me know.
> > thanks in advance.
> > s
> >
>
> --
> Ilyas Yildirim
> ---------------------------------------------------------------
> = Department of Chemistry - =
> = University of Rochester - =
> = Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) =
> = http://www.pas.rochester.edu/~yildirim/<http://www.pas.rochester.edu/%7Eyildirim/> =
> ---------------------------------------------------------------
>
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Received on Wed Nov 07 2007 - 06:07:48 PST
