[gmx-users] Qmmm (rose rahmani)

[Groenhof, Gerrit]

Hi,


> Is it free to use Gaussian?( as it's not free software generally)

Gaussian is a commercial program, but perhaps your research group, department, or computer center etc. have purchased it already. 

If you want a free general purpose QM program, you could consider Gamess-US.

When using another quantum chemistry program, you will need to slightly adapt the script to converts the default gaussian QM input to the program you're using.

Gerrit



>
> Gerrit
>
>
>
>
> Hi,
>
> I want to study the interaction of protein with functionalized
> nanotube(different fuctional groups) to know how protein can bind to
> functionalizedNT and calculate binding affinity,... . I want to try QMMM
> implemention in gromacs but as i'm beginner in such calculation methods(in
> gromacs), i wanna know am i right in using such method in GROMACS. Is ONIOM
> method and dft calculations just like quantum base softwares ( like
> Gaussian,...) ? I use to do MD simulations by GROMACS and results were
> always great but i have not tried QMMM. Is it as valid as quantum base
> calculation softwares?(sorry for being rude ;)))
> And how about this one
>
> http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3
> ?is
> <http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3?is>
> it recommended by GROMACS developers?
>
> Best regards
> Rose
>
>
> ------------------------------
>