[CP2K:9230] CP2K tutorial for biochemical systems

Ole Schütt o... at schuett.name
Tue Jul 18 13:14:16 CEST 2017


Hi Dries,

your tutorials are indeed very nice and they fill an important gap our 
documentation concerning QM/MM. Usually, we collect tutorials centrally 
on our wiki: https://www.cp2k.org/howto . Could I interest you in moving 
them there? The conversion from Markdown to DokuWiki should be straight 
forward.

In any case, thanks a lot for the work you already put in!

Cheers,
Ole

On 2017-07-18 08:49, Dries Van Rompaey wrote:
> Hi cp2k-users,
> 
> After experimenting with cp2k for a while I have written down a short
> tutorial on how to use cp2k for biochemical systems. The tutorial
> covers the setup of an enzyme system with ambertools followed by
> equilibration with cp2k at the MM level, after which we move the
> system to QM/MM for metadynamics simulations of an enzymatic reaction.
> I am far from an expert myself, but I thought this might be useful to
> people starting out. If you spot any mistakes or something that could
> be improved, please let me know. The tutorial can be found at
> https://driesvr.github.io/Tutorials/.
> 
> Kind regards
> 
> Dries
> 
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