[gmx-users] access code for qmmm

[Farzad Molani]

Hi, 
I saw web page for ORCA, and I saw an access code for QM/MM ORCA interface, but I do'nt know, how do I can install. please guide me. 

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 Tue, 11/17/09, 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: Tuesday, November 17, 2009, 5:29 PM





Orca is free for example. Apparently, there's an implementation for Gromacs.

Please send flowers and chocolate directely to Villa Bosch, where I am working. You find the adress on the internet ;)



Quoting Farzad Molani <farzad_c81 at yahoo.com>:

> 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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