[CP2K-user] [CP2K:17670] Regarding learning QM/MM

[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

> Am 12.09.2022 um 05:40 schrieb Md Amiruddin Hashmi <hashmiempires at gmail.com>:
> 
> 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.
> 
> On Mon, Sep 12, 2022, 1:13 AM Thomas Kühne <tkuehne at gmail.com <mailto:tkuehne at gmail.com>> wrote:
> A good starting point is: https://www.cp2k.org/howto:biochem_qmmm <https://www.cp2k.org/howto:biochem_qmmm>
> 
> Best, 
> Thomas Kühne
> 
>> Am 11.09.2022 um 21:34 schrieb Md Amiruddin Hashmi <hashmiempires at gmail.com <mailto:hashmiempires at gmail.com>>:
>> 
>> 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!
>> 
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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.kuehne at upb.de <mailto:thomas.kuehne at upb.de>
> +49/(0)5251/60-5726
> 
> 
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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.kuehne at upb.de
+49/(0)5251/60-5726

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