Regarding learning QM/MM

[Md Amiruddin Hashmi]

Dear all,

Can anyone help with learning QM/MM?

I am well versed in running all atom MD simulations and now want to learn how to get started with QM/MM simulations for protein-ligand complexes.

Thank you!

[Thomas Kühne]

A good starting point is: https://www.cp2k.org/howto:biochem_qmmm

Best, 

Thomas Kühne

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726

[Md Amiruddin Hashmi]

Dear Thomas,

Thank you for your email.

I have gone through this tutorial.

Can you help me how to install gromacs-cp2k integrated setup?

Thank you.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/72563A41-7C42-450A-87EB-1455A7D3F27E%40gmail.com.

[Thomas Kühne]

The tutorial is referring to QM/MM using the CP2K internal FIST (= Frontiers in Simulation Technology) module 

as the classical MD driver. Within CP2K-Gromacs the latter is substituted by gromacs, which is a rather new 

development. You can find all necessary infos incl. an installation guide at: https://www.cp2k.org/tools:gromacs

Best, 

Thomas Kühne

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAKUfxh6q-A_7j1DFXLLppVBe6aQ3j-G3-X6Lb7zKAcBhtggf9g%40mail.gmail.com.