[CP2K-user] [CP2K:16354] Error message

[Moser Mario]

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).
Do you have a clue what could cause this problem ?

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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