[gmx-users] Force Fields

[Mark Abraham]

Hi,

You can't "get bonded parameters and force constants" unless you have
chosen the potential functions in which they will work.

Mark

On Wed, Apr 25, 2018 at 12:49 PM Momin Ahmad <momin.ahmad at kit.edu> wrote:

> Hi Mark,
>
> thanks for the answer. My thought was if i get all bonded parameters and
> force constants through DFT-calculations i should be able to choose my
> preferred potential equations. Or am i wrong because i am still using
> nonbonded data from UFF?
>
> Cheers
> Momin
>
> Am 25.04.2018 um 12:12 schrieb Mark Abraham:
> > Hi,
> >
> > 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.
> >
> > Mark
> >
> > 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> <+49%20721%2060824286>
> >> E-Mail: Momin.Ahmad at kit.edu
> >>
> >> --
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>
> --
> 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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