[gmx-users] Qmmm (rose rahmani)

[Rose]

Hi,

I live in iran and we don't access to Gaussian.
You think DFTB3 (maybe)could be better choice as it's free?

Best

Sent from my iPhone

> On Aug 6, 2018, at 13:40, "Groenhof, Gerrit" <ggroenh at gwdg.de> wrote:
> 
> 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
>> 
>> 
>> ------------------------------
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