Discover cvff file
puius at telico.bioc.aecom.yu.edu
Tue Apr 4 08:56:55 EST 1995
Hiya. A while ago, I asked for -- and got -- advice on how to refine
hemes with Fe(II) _or_ Fe(III) in XPLOR. I was told to pull the new charges
out of the Discover cvff force field.
Natch, I don't have access to it. So could anybody send me the appropriate
file? I think it would have all of the charges for the met-heme in it.
(This saves me the hassle involved in learned the quantum chemistry to calculate the charges on atoms in a met-heme myself! :)
Yoram A. Puius Albert Einstein College of Medicine
puius at telico.bioc.aecom.yu.edu Department of Biochemistry
M.D.-Ph.D. Class of 1999 [?] Bronx, NY 10461
"GOOD ta meetcha!" - Neelix
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