Tutorial on cp2k

Axel akoh... at gmail.com
Sat Sep 1 01:07:40 UTC 2007

ciao luca,

On Aug 31, 8:45 am, Luca <bellu... at unisi.it> wrote:
> I understand ....like the installation :-)
> I want to do:
> 1-Perform MM MD for protein in solution like NAMD or ORAC MD package.
> 2-Perform QM MD for molecules.
> 3-Perform QM/MM MD for enzyme. QM for active site.
> and I hope....
> 4-"Metadynamics" for reaction coordinate in enzyme active site.
> When i will do this I can write my notes
> and make a pseudo-tutorial for cp2k users.
> I hope in your aid.

in that case, i would suggest, that you start practicing with
one or two of the examples posted for the demo session of
our recent qm/mm workshop in philadelphia. see:

during trying out those we stumbled across a few useful
improvements of the cp2k code already, and since we have
already tried to set them up for different QM/MM code, they
would give a foundation for a future tutorial.

if i find a little more time over the weekend, i could add my
notes on making a biosystem work with cp2k for qm/mm to
the wiki-like part of this group.

there are also a few notes in the cvs on compiling and using
cp2k, that would be a good starting point for a tutorial and/or
user's guide.


> On Aug 31, 1:53 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> > Ciao Luca,
> > unfortunately a tutorial is not still available. Then you may ask:
> > how can a new user approach cp2k?
> > Mainly with a great persistency and motivation ;-)
> > Having a look at the examples (take care that most of regtests have
> > parameters set in order to run fast and absolutely
> > have no sense for production runs), starting your own input and
> > asking to the google group for  things that you don't really
> > understand or that look weird.
> > There's some sort pg plan for a tutorial but it will take some time..
> > Hope though these difficulties you will enjoy CP2K ;-)
> > Teo
> > On 31 Aug 2007, at 13:47, Luca wrote:
> > > Dear cp2k users,
> > > Where can i find tutorial or guide for cp2k?
> > > The examples in cp2k/tests/ and "CP2K input reference" command list
> > > are very good but not enough for
> > > new users.
> > > Thanks

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