[CP2K-user] [CP2K:19252] Re: Setting up QM/MM molecular calculation DFT/TIP3p

'Vittorio Bariosco' via cp2k cp2k at googlegroups.com
Wed Sep 13 10:24:24 UTC 2023

OK,  I solved the problem switching to this other 
input: https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-32_SPME_fp.inp

I assume that the main difference is that the first one reported was 
parametrized only for one water molecules, while the latter for a larger 
number of molecules thus taking into account intermolecular interactions 
between water molecules. 

Could anyone confirm this hypothesis? Is the latter FF still a tip3p?

Il giorno mercoledì 13 settembre 2023 alle 10:42:45 UTC+2 Vittorio Bariosco 
ha scritto:

> Dear CP2K users,
> I've deeply analyzed all the questions done on this topic reported in this 
> website and other tutorials. However, I was not able to fix the following 
> the problem.
> When i try to run a single point combining the two methods I alwasya end 
> up in this error message:
> " GEOMETRY wrong or EMAX_SPLINE too small!     "
> I tried to modify the threeshold and I've checked the structure which 
> seems normal ice water(ice_water.xyz)
> So, in order to understand better I did a step back checking only the 
> tip3p part. I followed  the input reported on the github (
> https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp) 
> and it runs smoothly. However, when I substitute my system it gives me 
> againg the same error:
> GEOMETRY wrong or EMAX_SPLINE too small!
> Could you give me some hints or suggestions to resolve this problem?
> I'm attaching all the files.
> QMMM input --> qm_mm.inp
>  TIP3p input --> opt_tip3p.inp
> simplified water ice structure --> tip4p_grain.xyz

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