[gmx-users] Qmmm

[rose rahmani]

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 it recommended by GROMACS developers?

Best regards
Rose