[gmx-users] Force Fields

Momin Ahmad momin.ahmad at kit.edu
Wed Apr 25 11:49:46 CEST 2018


i have a question regarding force fields (not gromacs related). In UFF 
(https://pubs.acs.org/doi/abs/10.1021/ja00051a040) the potential 
equations of angles and dihedrals are different than in gromacs. OBGMX 
just reparametrizes them to still use the data from UFF 
(https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23049). My question 
would be what defines my dependence on the potential equations. If i 
take bonded parameters from DFT-calculations and use the nonbonded from 
UFF, am i allowed to just change potential equations or is this not 
allowed as i am still using data from UFF (nonbonded). Bonded stretch 
potential and nonbonded potentials are the same (harmonic, lennard jones).


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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