[gmx-users] Force Fields

Mark Abraham mark.j.abraham at gmail.com
Wed Apr 25 12:12:33 CEST 2018


The parameters are strongly correlated to both the equations in which they
work, and the other parameters in the force field alongside which they were
parametrized. Many kinds of transfer simply will not work, and all of them
need to be validated, e.g. by reproducing some previous computational or
experimental result.


On Wed, Apr 25, 2018 at 11:50 AM Momin Ahmad <momin.ahmad at kit.edu> wrote:

> 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 <+49%20721%2060824286>
> E-Mail: Momin.Ahmad at kit.edu
> --
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