Re: [AMBER] Parameters for a new ligand

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Tue, 19 Jan 2010 09:07:29 +0100

Dear Christine,

> Have a nice day, I am looking for protocol or method for parametrization of
> a new ligand. Is there any way I can parametrize it without the use of
> Gaussian?

You could use GAMESS-US or Firefly instead of Gaussian.

See http://q4md-forcefieldtools.org/RED/resp/
  & http://q4md-forcefieldtools.org/RED/

You could also use R.E.D. Server http://q4md-forcefieldtools.org/REDS/
which provides the cluster, the QM program (Gaussian, GAMESS or
Firefly) & the last version of R.E.D.

regards, Francois



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Received on Tue Jan 19 2010 - 00:30:02 PST
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