AMBER Archive (2008)

Subject: Re: AMBER: Help reg. input file

From: snoze pa (snoze.pa_at_gmail.com)
Date: Wed Jan 02 2008 - 13:50:50 CST

FD, so you mean that I should go ahead with out splitting the molecule for
optimization. Any possible reason of your feeling.
Thanks in advance and happy new year
s

On Jan 2, 2008 1:34 PM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> Quoting snoze pa <snoze.pa_at_gmail.com>:
>
> > Hi, I am trying to study the Zn-porphyrin system using gaussian. I did
> the
> > whole opt using gaussian. However I want to split the molecule into two
> > parts, Zn and P.
> > Does anyone have the gaussian input script for such system available.
> only
> > input file is needed in gaussian .gjf or .com format.
>
> My feeling is this is a bad idea to split Zn & porphyrin...
>
> regards, Francois
>
>
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