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Up Directory CCL 09.02.10 1st CP2K tutorial, CECAM @ ETH-Zurich, Switzerland
From: chemistry-request at
To: chemistry-request at
Date: Fri Nov 14 02:54:06 2008
Subject: 09.02.10 1st CP2K tutorial, CECAM ]|[ ETH-Zurich, Switzerland
          ETH - Zurich (Switzerland), February 10-13, 2009

The 1st CP2K tutorial aims to introduce researchers in the field of 
molecular simulations to the broad collection of computational tools 
implemented within the CP2K program package, and to encourage modular, 
flexible, and problem oriented thinking while using them.

We specifically plan to cover the use of different levels of theory:
ab-initio DFT, classical Hamiltonians, semi-empirical NDDO and hybrid 
QM/MM simulations. In a second step, we then intend to demonstrate 
how to apply those levels of theory to several methods - provided by 
CP2K- for exploring potential and free energy surfaces, to characterize
molecular reactions or physical phenomena. In particular: molecular 
dynamics, band methods, ionic relaxation methods, vibrational analysis, 
meta-dynamics, and alchemical free energy calculations.

Although brief introductions will be provided, both for the different 
levels of theory and for the explorative tools, emphasis will be placed 
on their practical usage and the relevant implementation details in CP2K.
Therefore, this first tutorial deliberately targets researchers with 
experience in fields where the presented techniques are well established, 
and who already possess a strong background in computational chemistry or 

Ideally the participating researchers would then teach less experienced 
people in their respective delegating groups. The number of participants 
is restricted to a maximum of 20 attendees.
Selection will be performed on the basis of the personal curriculum.
A working knowledge of UNIX/Linux systems is mandatory. A good reference 
point for the participants' background is the content of the CECAM School 

There is no participation fee and partial support will be available for 
selected attendees (more details regarding the financial support will 
follow upon reviews of our selected sponsors).

Applications, complete of a motivation letter and a short CV, can be 
submitted through the CECAM website:

A forum has been opened at the URL:, in order to
facilitate the exchange of information and the sharing of experiences 
during and after the tutorial.
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