AMBER Archive (2006)

Subject: Re: AMBER: antechamber error -> metals

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Sun Aug 13 2006 - 16:58:14 CDT

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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