[CP2K-user] [CP2K:19726] Correct TIP3P parameters

[Alin Marin Elena]

Hi Leon,

Lammps and cp2k use different definitions for constants. K Vs K/2 .


Regards,
Alin

On Fri, 12 Jan 2024, 08:49 Léon Luntadila Lufungula, <
Leon.luntadilalufungula at uantwerpen.be> wrote:

> Dear all,
>
> Just a quick question about the parameters for the TIP3P forcefield. In
> the example files (see attached water.inp) of the exercise
> <https://www.cp2k.org/exercises:2019_uzh_acpc2:ex02> on molecular
> simulation of water the TIP3P model is used to simulate water. In the input
> file, I noticed that the force constant of the H-O-H bend and the H-O bond
> are 110 rad^-2kcalmol and 900 angstrom^-2kcalmol, respectively. However,
> when looking online for the parameters like on the lammps documentation
> <https://docs.lammps.org/Howto_tip3p.html>, I find that these values are
> actually half of what is defined in the input, i.e., 55 rad^-2kcalmol and
> 450 angstrom^-2kcalmol, respectively... Is this indeed an error in the
> input file or am I missing something here? Most water input files I see in
> the tests/Fist folder also contain the smaller values for the force
> constants.
>
> Kind regards,
> Léon
>
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