[CP2K-user] [CP2K:16349] Error message

[Fabian Ducry]

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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