[gmx-users] access code for qmmm

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

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
>
>
>