[gmx-users] Qmmm (rose rahmani)

Groenhof, Gerrit ggroenh at gwdg.de
Mon Aug 6 11:10:08 CEST 2018


> 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
> 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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