Re: AMBER: Antechamber

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Tue, 6 Nov 2007 12:36:35 -0500 (EST)

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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Received on Wed Nov 07 2007 - 06:07:47 PST
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