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 Wed Aug 16 2006 - 06:07:07 PDT
