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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Council Board of directors SAC. Production applications will be sometime mentioned to give a flavor of the successful research achievements. Matthias Krack, Paul Scherrer Institute The status of each application will be communicated by January 11th Apply for Node Status. Location The workshop and the Sunday evening reception will be held in building O in room O1. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it tuutorial ideally suited to perform molecular dynamics simulations.

The University for the Information Society. New account Lost your password? Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter. 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.

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PC2 – CP2K Tutorial (Universität Paderborn)

All these methodologies are cp2 receiving significant attention by computational scientists, thus finding potential users in academics as well as industry. Data Center Building O. Council Board of directors SAC. 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.

Schools 2nd CP2K Tutorial: Matthias Krack, Paul Scherrer Institute.

New account Lost your password? Sie haben Javascript deaktiviert! The building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions.

howto [CP2K Open Source Molecular Dynamics ]

Other Activities Berni J. 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.

An forum has been opened at the URL: All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.

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The workshop and the Sunday evening reception will be held in building O in cp2 O1. Details Participants Program Lectures Report. Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory.

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. How to Submit a Proposal.

The address of the building is Pohlweg 51, Paderborn. How to Submit a Proposal. Application deadline is January 10th Requirements Participation in the tutorial is free of charge.

How to Submit a Proposal.

CP2K User Tutorial: “Computational Spectroscopy”

Therefore, this tutorial deliberately targets researchers with. Council Board of directors SAC. Other Activities Berni J.