[gmx-users] access code for qmmm

[Farzad Molani]

Hi Ilona,
I saw the web adress. unfortunetly we don't have gaussian and gamess uk. I want to calculate QM region by ab inition or DFT methods. which quantum mechanic package do I use? 

Farzad Molani,
Ph.D Student,
Department of Theoretical Chemistry and Biochemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009821 2306 4280 
Fax: 009821 2285 3650 
Web: http://www.kntu.ac.ir

--- On Mon, 11/16/09, ilona.baldus at bioquant.uni-heidelberg.de <ilona.baldus at bioquant.uni-heidelberg.de> wrote:


From: ilona.baldus at bioquant.uni-heidelberg.de <ilona.baldus at bioquant.uni-heidelberg.de>
Subject: Re: [gmx-users] access code for qmmm
To: gmx-users at gromacs.org
Date: Monday, November 16, 2009, 9:05 PM



Hi Farzad,

I neither installed nor compiled Gaussian so far but actually, I am intending to do so in near future. I found this link:

http://wwwuser.gwdg.de/~ggroenh/qmmm.html#doc

(scroll down to Gaussian03)

Cheers, Ilona




Quoting Farzad Molani <farzad_c81 at yahoo.com>:

> Hello,
> I'm going to study reactions mechanism for enzymes. I want to use gromacs
> for qmmm calculations. I read Gerrit Groenhof's access code for  qmmm. I have some questions about Groenhof's code:
> 1- After compileing this code,Does QM package (for example Gaussian  03) need to modify ?
> 2- Does this code implement in Gromacs 4.0?
> Thanks in advance.
> 
> Farzad Molani,
> Ph.D Student,
> Department of Theoretical Chemistry and Biochemistry,
> K. N. Toosi University of Technology,
> Tehran, Iran.
> Tel.: 009821 2306 4280=20
> Fax: 009821 2285 3650=20
> Web: http://www.kntu.ac.ir
> 
> 
> 


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