[gmx-users] Force Field Parameters

Momin Ahmad momin.ahmad at kit.edu
Tue May 29 15:22:00 CEST 2018


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.



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

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