[gmx-users] Force Fields

[Momin Ahmad]

Hi,

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).

Greets
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