CP2K TUTORIAL PDF

On August 27–29, , a 3-day CP2K user tutorial with the topic “Computational Spectroscopy” will be held at the Paderborn Center for Parallel Computing. The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational tools. 1st CP2K Tutorial: Enabling the Power of Imagination in MD Simulations. CP2K is a suite of modules, collecting a variety of molecular simulation methods .

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New account Lost your password? All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.

Marcella Iannuzzi, University of Zurich. Apply for Node Status.

CP2K User Tutorial: “Computational Spectroscopy”

Rustam Khaliullin, McGill University. Other Activities Berni J. 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.

Council Board of directors SAC. Apply for Node Status. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry. New account Lost your password? Registered User Area Login: The status of each application will be communicated by January 11th Topics covered within these three days include: Marcella Iannuzzi, University of Zurich New account Lost your password?

Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory. Rustam Khaliullin, McGill University Hence, recurring topics in the tutorial are the scaling of algorithms, the combination of different levels of theory and of sampling, and tools and strategies for the analysis of results.

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February 9, to February 13, The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them.

It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations.

Other Activities Berni J. Data Center Building O.

PC2 – CP2K Tutorial (Universität Paderborn)

Schools 2nd CP2K Tutorial: Apply for Node Status. Ideally the participating researchers would then teach less experienced people in their respective delegating groups.

Sie haben Javascript tutoria Although brief introductions will be provided, both for the different.

exercises [CP2K Open Source Molecular Dynamics ]

The 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. Production applications will be sometime mentioned to give a flavor of the successful research achievements.

Matthias Krack, Paul Scherrer Institute. The number of participants is restricted to a maximum of 20 attendees. February 7, to February 11, Other Activities Berni J.

Registered User Area Login: An forum has been opened at the URL: 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.

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Council Board of directors SAC. The most standard methods as well as some of the more advanced features will introduced by overviews of background theory and through examples of application, always highlighting the peculiarities related to the specific implementation in this code.

Council Board of directors SAC. All required software is installed on our cluster and can be used by all participants. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and ideally suited for performing molecular dynamics studies. Selection will be performed on the basis of the personal curriculum. How to Submit a Proposal. The building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions.

The workshop and the Sunday evening reception will be held in building O in room O1. Participation in the tutorial is free of charge. The University for the Information Society. Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter. Registered User Area Login: It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations.

How to Submit a Proposal. Details Participants Program Lectures Report. This tutorial is not going to propose lectures on basic theory, but rather to focus on methodologies available in cp2k.