[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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3edfce89-bbcf-4254-9142-d2a13cab6b81n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211210/b89b6ef1/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Zn_HIS_ZN.inp
Type: chemical/x-gamess-input
Size: 4696 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211210/b89b6ef1/attachment.inp>


More information about the CP2K-user mailing list