[gmx-users] Force Field Parameters

[Momin Ahmad]

Hi,

i am trying to parametrize a Metal-Organic-Framework for later gromacs 
simulations. Does anybody have experience in deriving parameters like 
force constants completely from theory? I know that there are techniques 
doing it with DFT-calculations but i would like to know other methods as 
well to determine which one is best suited for my work.

Cheers,

Momin

-- 
Momin Ahmad

Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu