[CP2K:9230] CP2K tutorial for biochemical systems

[Dries Van Rompaey]

Hi Ole,

Sure, I'll put them on the wiki as well. Thanks for the comments!

Dries

Op dinsdag 18 juli 2017 13:14:20 UTC+2 schreef Ole Schütt:
>
> 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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