We are now extending gaff to a more general force field that can handle
not only organic molecules, but also those contain metals, Si, B etc.
But it may take one or two years to finish.
All the best
Junmei
Hi,
On Thu, 30 Jun 2005, David A. Case wrote:
> On Thu, Jun 30, 2005, Peter Gannett wrote:
> >
> > I'm trying to generate force field parms for a molecule that
> > contains
> > Zn(II) coordinated to a porphyrin.
> > I run antechamber ....
>
> I don't think there is any way to get antechamber to know about
> transition metals. You might try using just the (deprotonated) free
> base porphyrin, then add in the Zn atoms and parameters by hand as a
> second step.
In the last year have there been any developments for automating the
generation of AMBER input files for systems containing metals ?
thanks,
Scott
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Received on Sun Aug 20 2006 - 06:07:09 PDT
