[CP2K-user] [CP2K:16348] Error system
Moser Mario
mosermauer at gmail.com
Fri Dec 10 17:58:56 UTC 2021
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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