[CECAM Tutorial] 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations.

Teodoro Laino teodor... at gmail.com
Sun Dec 5 23:56:51 UTC 2010

             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 physics.

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 (http://www.cecam.org/workshop-273.html).

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.

DEADLINE FOR SUBSCRIPTION IS JANUARY 10, 2011 Applications, complete of a motivation letter and a short CV, should be submitted through the CECAM website: http://www.cecam.org/workshop-529.html

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