[gmx-users] Force Fields

[Momin Ahmad]

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>
>> 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
E-Mail: Momin.Ahmad at kit.edu