[gmx-users] Qmmm

rose rahmani rose.rhmn93 at gmail.com
Sat Aug 4 22:09:34 CEST 2018


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
?is it recommended by GROMACS developers?

Best regards

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