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Up Directory CCL 11.02.07 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations
From: chemistry-request at
To: chemistry-request at
Date: Mon Dec 6 06:57:48 2010
Subject: 11.02.07 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations
          ETH - Zurich (Switzerland), February 07-11, 2011

The 2nd 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 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 

The number of participants is restricted to a maximum of 25 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 previous CP2K
Tutorial (

The tutorial is organized and financed by CECAM, and partially co-sponsored by PSI-K.
There is no participation fee. Accommodation and daily allowance are provided
to all participants.

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