[gmx-users] access code for qmmm

[ilona.baldus at bioquant.uni-heidelberg.de]

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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