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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How to Submit a Proposal. Therefore, this tutorial deliberately targets researchers with experience in fp2k where the presented techniques are well established, and who already possess a strong background in computational chemistry or physics.
New account Lost your password? The workshop and the Sunday evening reception will be held in building O in room O1. Schools 1st CP2K Tutorial: Apply for Node Status.
Marcella Iannuzzi, University of Zurich The building is located right at the intersection of Mersinweg and Pohlweg, see here for detailed travel instructions. 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 uttorial the relevant implementation details in CP2K.
New account Lost your password? All these methodologies are tutoiral receiving significant attention by c2k scientists, thus finding potential users in academics as well as industry. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry.
Details Participants Program Lectures. Indeed, this program package is mainly thought for large scale ab-initio simulations of condensed matter. Schools 2nd CP2K Tutorial: Apply for Node Status.
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. Data Center Building O. Details Participants Program Lectures Report. All required software is installed on our cluster and can be used by all participants.
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.
Hence, recurring topics in the tutorial are co2k scaling of algorithms, the xp2k of different levels of theory and of sampling, and tools and strategies for the analysis of results.
exercises [CP2K Open Source Molecular Dynamics ]
The status of each application will be communicated by January 11th It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and ideally suited for performing molecular dynamics studies. Rustam Khaliullin, McGill University. Ideally the participating researchers would then teach less experienced people in their respective delegating groups.
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.
Other Activities Berni J. Topics covered within these three days include: This tutorial is not going to propose lectures on basic theory, but rather to focus on methodologies available in cp2k.
CP2K User Tutorial: “Computational Spectroscopy”
Selection will be performed on the basis of the personal curriculum. How to Submit a Proposal. New account Lost your password?
CP2K is a suite of modules, comprising a variety of molecular simulation methods at different levels of accuracy, ranging from ab-initio DFT, to semi-empirical NDDO approximation, to classical Hamiltonians. 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. Participation in the tutorial is free of charge. How to Submit a Proposal.
Hutorial User Area Login: Council Board of directors SAC. Participants will work with their own notebooks, so bringing a notebook to the tutorial is mandatory. February 9, to February 13, 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.