AMBER Archive (2007)

Subject: Re: AMBER: Antechamber

From: snoze pa (snoze.pa_at_gmail.com)
Date: Tue Nov 06 2007 - 13:04:05 CST

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_at_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/> =
> ---------------------------------------------------------------
>
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