Error message

[Moser Mario]

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

[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

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[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 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.

[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.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2853357e-e54c-4c4e-a299-7d3c88b969f9n%40googlegroups.com.