[CP2K-user] [CP2K:16840] Error in atom connectivity

Jignesh Parmar jigneshparmar59 at gmail.com
Tue Apr 12 06:08:17 UTC 2022

Respected sir
I try to run QM/MM simulation using cp2k.input file, the following error
QMMM_CONNECTIVITY| ERROR in the QM/MM connectivity. A QM/MM LINK was
detected but
 QMMM_CONNECTIVITY| no LINK section was provided in the Input file!
 QMMM_CONNECTIVITY| This very probably can be identified as an error in the
specified QM
 QMMM_CONNECTIVITY| indexes or in a missing LINK section. Check your
i used the following command: cp2k.psmp -i cp2k.in -o 1cib1.out
I attached cp2k.inp and output file for reference
 please. What is the issue and how to solve this issue?
Please help me out as soon as possible.

thanking you

*Jignesh Parmar*
*PhD student *
*C/O Dr Anju Pappachan, *
*Protein Engineering & Structural Biology Group*
*School of Life Sciences *
*Central University of Gujarat *
*Sector-30, 382030*
*Gandhinagar, Gujarat*
*India *

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