CCL:G: ONIOM

Dear Marius
 
Thanx for your inputs.
 
Actually, I should have mentioned it in my previous mail itself. I have used GV to generate the output file.
 
Secondmost, I agree there is no sense in using 3-layer ONIOM in which 2 layers being treated with semi-empirical level. In the very beginning, I faced error in DFT:PM3:Amber method. So I just wanted to know if the problem is with my input file or with the Gaussian. So to check if input file is fine, I tried the second example with DFT:PM3:AM1. It worked fine. So, it seems my input file is fine.
 
Could you please now help me to solve, how we can deal with force-field related problem?
 
I would be grateful to you
 
Pankaj
 
===================================================================
If your ship doesn't come in, swim out to it.......Jonathan Winters
===================================================================
Pankaj R. Daga                     | 
Department of Medicinal Chemistry  |  e-mail:  pdaga_at_olemiss.edu
417 Faser Hall, School of Pharmacy |  fax:          +1-662-915-5638
University of Mississippi          |  phone:        +1-662-915-1853
University, MS, 38677-1848         | 
===================================================================
 
 
----- Original Message -----
From: "Marius Retegan marius.s.retegan=gmail.com" <owner-chemistry * ccl.net>
To: "Daga, Pankaj R " <pdaga * olemiss.edu>
Sent: Wednesday, June 13, 2007 1:27 PM
Subject: CCL:G: ONIOM

>
> Sent to CCL by: "Marius Retegan" [marius.s.retegan]![gmail.com]
> Hi,
> First of all I would like to say that I don't see the sens on using a
> three layer ONIOM in which two of the layers are calculated with PM3
> and AM1. These to methods provide similar
> results and I think that it would be logical to use a 2 layer ONIOM
> (b3lyp/pm3 or b3lyp/am1).
>
> About the error, I can't give you an explanation since I don't know
> how you did make your input. I find that doing ONIOM inputs for
> Gaussian can be hard to very hard if you don't have GaussView, and
> even if you have can still be tricky the first time you try it.
> Another tool that  you can use to create inputs ( in the case that you
> don't have GV) is Gabedit.
>
> A new version of Gabedit (2.0.11) is available.
>
> Here is a list of the significant changes between 2.0.11 and 2.0.7:
> - Bugs were fixed.
> - PCGamess is now supported by Gabedit
> - Q-Chem is now supported by Gabedit
> - New windows for draw IR, Raman and UV/Visible spectrum.
> - The ONIOM method of Gaussian is now supported
>
> You can download this new version from :
> http://lasim.univ-lyon1.fr/allouche/gabedit/download.php
>
> Hope this helps
> Marius Retegan
>
>
>
> On 6/13/07, Pankaj R. Daga pdaga*_*olemiss.edu <owner-chemistry],[ccl.net> wrote:
>>
>>
>> Hi everybody,
>>
>> I am new learner of ONIOM. I am dealing with a system with more than 1000
>> atoms in it. I have divided the whole system into 3 layers. When I am
>> running the calculation with  B3LYP/6-31G*:PM3:AM1, the calculations run
>> well. But when I use the same system with force field, amber or uff, then
>> program ends abruptly saying
>>
>> "MM function not complete"
>>
>> I don't know if there is any need to add force-field parameters and if yes
>> then how? I see, there are a lot of reports available in the literature
>> using Amber force field in ONIOM method.
>>
>> I will be grateful to you if you could suggest me the way out.
>>
>> Thanx and Regards
>>
>> Pankaj
>>
>> ===================================================================
>> If your ship doesn't come in, swim out to it.......Jonathan Winters
>> ===================================================================
>> Pankaj R. Daga                     |
>> Department of Medicinal Chemistry  |  e-mail:  pdaga_at_olemiss.edu
>> 417 Faser Hall, School of Pharmacy |  fax:          +1-662-915-5638
>> University of Mississippi          |  phone:        +1-662-915-1853
>> University, MS, 38677-1848         |
>> ===================================================================
>
>
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