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

[Léon Luntadila Lufungula]

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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