[CP2K-user] [CP2K:17594] How to start QM/MM simulations for protein-ligand complexes?

Md Amiruddin Hashmi hashmiempires at gmail.com
Sat Sep 3 08:17:47 UTC 2022

Dear all,
I am good with running all-atom MD simulations of biomolecular complexes, 
however, now I want to study the reaction mechanism of an enzyme-substrate 
complex through QM/MM simulation.

Please, can I anyone guide as where to start for:
1. installing software for QM/MM (cp2k)
2. integrating cp2k with gromacs
3. installing important dependencies
4. what parameters are important to be considered
5. how to define QM boundary
6. how to initiate first QM/MM simulation

Thank you in anticipation.

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