AMBER Archive (2008)

Subject: Re: AMBER: Help reg. input file

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Jan 02 2008 - 14:21:03 CST

Quoting snoze pa <snoze.pa_at_gmail.com>:

> FD, so you mean that I should go ahead with out splitting the molecule for
> optimization. Any possible reason of your feeling.

Let's say in your example:
porphyrine total charge = -2; Zn total charge = +2
Total charge of your whole system = 0

- In this example, if you split your system into 2 parts:
porphyrine total charge obvisouly = -2
Zn total charge obvisouly = +2
I think this is not realistic: The ligands of Zn should affect its
charge value...

- Now if you do not split your system into 2 parts, the charge of Zn
should be quite different from +2

regards, Francois

> 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...

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