[CP2K-user] [CP2K:16373] Error message

[Fabian Ducry]

I'm not very familiar with qmmm but I think you need to provide a 
SUBSYS%CELL section. You only have the QMMM%CELL one.

On 12.12.2021 13:28, Moser Mario wrote:
> Dear Fabian,
> Thank you for your help, i fixed it (with some other issue that came 
> after like in PARMTYPE i had put CHARMM 36 instead of CHM).
> Now when i check the input file with -c i get : SUCCESS, the input 
> could be parsed correctly.
>
> But now when i try to launch my run i get this error (attached with 
> the modified input file).
> Do you have a clue what could cause this problem ? I read that it 
> could be the cutoff but im not sure.
>
> Thanks again for your help.
>
> Mario.
>
>
> Le vendredi 10 décembre 2021 à 20:04:25 UTC+1, fabia... at gmail.com a 
> écrit :
>
>     Hi Mario,
>
>     The options for ENSEMBLE are either NPT_F or NPT_I for NPT with a
>     flexible or isotropic cell (see
>     https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE).
>
>
>     By the way, you can check the input with the -c option: cp2k.psmp
>     -c Zn_HIS_ZN.inp
>
>     Cheers,
>
>     Fabian
>
>     On 10.12.2021 19:00, Moser Mario wrote:
>>     Hello all,
>>     i have set up a QM/MM system with cp2k (i have a big system with
>>     a 54 amino acids protein, 4 zinc atoms and H2O as solvent) i
>>     selected specific residues of the protein and the zinc atoms for
>>     QM treatment, the rest of the system should be treated in MM
>>     using CHARMM36.
>>
>>     When i launch the calculation i get this error (attached).
>>     Do you have an idea what could cause this ?
>>
>>     Also i read on the cp2k tutorial about chorismate mutase written
>>     by Dries Van Rompaey
>>     that we can generate a topology with amber tools with antechamber
>>     and  parmchk.
>>     Is there another way of generating the topology  then using amber
>>     tools ?
>>
>>     Thank you for your time,
>>     kind regards.
>>
>>     Mario
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