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Information × Registration Number 0218U006116, 0117U004727 , R & D reports Title Scientific and technical developments of ILTPE grid infrastructure among the participants of the Europian Grid Infrastructure (EGI) - 2017 popup.stage_title Head Belous Leonid, Registration Date 22-03-2018 Organization B.Verkin Institute for Low Temperature Physics and Engineering NAS of Ukraine popup.description2 An agreement OLA has been performed on the continuous (7/24) provision of resources of the main cluster of the Institute (site UA_ILTPE_ARC) to service virtual organizations of the Ukrainian grid segment (UNG_UA). The work within the framework of the Memorandum (MoU) between the BCC and the developers of HTCondor: the installation and optimization of the NAMD package for calculations using molecular dynamics in the environment of the US grid infrastructure OSG for users of the Ukrainian segment of grid has been successfully completed. Quantum-mechanical calculations of the effect of graphene on the physical properties of adenosine and 5-fluorouracil biomolecules in the formation of their complexes with graphene have been carried out. The problem has been solved using the resources of the Polish grid (VO Gaussian, the qcg-icon interface) and the US grid resources (OSG, the HTCondor interface, the NWCHEM package). Product Description popup.authors Білоус Леонід Федорович Приколотін Анатолій Вікторович Рубін Юрій Вадимович popup.nrat_date 2020-04-02 Close