[gmx-users] Ionic bonds

Momin Ahmad momin.ahmad at kit.edu
Thu Jul 19 16:09:36 CEST 2018


is there a difference in the implementation of an ionic bond and a 
covalent bond? For example UFF gives parameters for both atoms i and j. 
The atoms i and j should form an ionic bond and UFF gives me the 
parameters for the strecthing and bending potential. But in the case of 
dihedrals i only have information for sp^2 and sp^3 bonds. So should i 
just take the i and j as a sp^2 bond because i have the parameters for 
it (there are no parameters for a sp^3 )?


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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