BEGIN:VCALENDAR VERSION:2.0 PRODID:icalendar-ruby CALSCALE:GREGORIAN BEGIN:VEVENT DTSTAMP:20260717T021011Z UID:4dc86419-7687-4249-9b6a-ec80886a702e DTSTART:20200630T070000Z DTEND:20200701T150000Z DESCRIPTION:Introduction to Biomolecular modeling and Molecular dynamics in HPC\n\n(Classical and Quantum)\n\nPurpose of the course\n\nThe purpose of this course is to present to existing and potential users of Molecular Dy namics packages the method\, the necessary steps for a successful simulati on\, common practices\, common mistakes. The steps for a complete simulati on workflow i.e. system setup up to final properties evaluation will be pr esented using popular software packages.\n\nOutcomes\n\nAfter the course t he participants should be able to efficiently use their prefered MD applic ation (i.e. NAMD\, GROMACS\, LAMMPS\, CP2K)\, for molecular modelling and molecular dynamics simulations\,  how to create configuration files based on their needs\, tuning the models\, how to efficiently use the resources based on the simulation details\, avoid common mistakes.\n\nPrerequisites \n\nBackground in Physics/Chemistry/Biology. Programming skills\, aware of Parallel environments. Bring your own laptop in order to be able to parti cipate in the training hands on. Hands on work will be done in pairs so if you don’t have a laptop you might work with a colleague. Course languag e is English.\n\nRegistration\n\nRegistrations will be evaluated on a firs t-come\, first-served basis. GRNET is responsible for the selection of the participants on the basis of the training requirements and the technical skills of the candidates. GRNET will also seek to guarantee the maximum p ossible geographical coverage with the participation of candidates from ma ny countries.\n\nVenue\n\nONLINE using zoom\n\nARIS - System Information\n \nARIS is the name of the Greek supercomputer\, deployed and operated by G RNET (Greek Research and Technology Network) in Athens. ARIS consists of 5 32 computational nodes seperated in four “islands” as listed here:\n\n \n \n 426 thin nodes: Regular compute nodes without accelerator.\n \n \n 4 4 gpu nodes: “2 x NVIDIA Tesla k40m” accelerated nodes.\n \n \n 18 phi nodes: “2 x INTEL Xeon Phi 7120p” accelerated nodes.\n \n \n 44 fat n odes: Fat compute nodes have larger number of cores and memory per core th an a thin node.\n \n\n\nAll the nodes are connected via Infiniband network and share 2PB GPFS storage.The infrastructure also has an IBM TS3500 libr ary of maximum storage capacity of about 6 PB. Access to the system is pro vided by two login nodes. \n\nAbout Tutors\n\nDr. Zoe Cournia (female) is a Researcher – Associate Professor level at the Biomedical Research Foun dation\, Academy of Athens\, where she works on anticancer drug design\, d esign of drug delivery systems and biomolecular modeling using computation al techniques. She graduated from the Chemistry Department\, University of Athens in 2001 and completed her PhD at the University of Heidelberg in G ermany in 2006. She then worked as a postdoctoral researcher at the Chemis try Department\, Yale University\, USA\, on computer-aided drug design and in 2009 she became a lecturer at Yale College. She has been awarded the A merican Association for Cancer Research Angiogenesis Fellowship (2008)\, t he "Woman of Innovation 2009" Award from the Connecticut Technology Counci l\, USA\, the Marie Curie Fellowship from the European Union (2010)\, the "Outstanding Junior Faculty Award" from the American Chemical Society (201 4) and the first "Ada Lovelace Award" from the "Partnership for Advanced C omputing in Europe" (2016). She is currently teaching at the Master’s pr ogram “Information Technologies in Technology and Medicine” at the Dep artment of Informatics and Telecommunications\, National University of  A thens.\n\nDr. Dimitris Tsalikis (male) is a Research Associate at the Depa rtment of Chemical Engineering in the University of Patras. His research f ocuses on the physicochemical characterization and the rheology of polymer s\, polymer nanocomposites\, nanofluidics and formulations via atomistic a nd mesoscopic simulations and to this he develops novel parallel computati onal methodologies. He received his Diploma in Chemical Engineering from t he University of Patras in 2004 and his Ph.D. (titled: “Computational st udy of structural relaxation and plastic deformation of glassy polymers” ) from the National Technical University of Athens in 2009 under the advis ement of Prof. Doros N. Theodorou. In 2011 he joined the research team of Prof. Vlasis Mavrantzas in Patras as a Research Associate. Dr. Tsalikis ha s a solid experience with high performance computing since 2007 being an a ctive user of Tier1 and Tier0 HPC systems available to scientific communit y under the frameworks of HPC-Europa\, PRACE and LinkSCEEM projects. He is currently teaching at the Master’s program “Polymer Science and Techn ology” at University of Patras.\n\n Dr. Dellis (Male) holds a B.Sc. in Chemistry (1990) and PhD in Computational Chemistry (1995) from the Nation al and Kapodistrian University of Athens\, Greece. He has extensive HPC an d grid computing experience.  Currently he holds the position of “HPC T eam leader” at GRNET S.A.\n\nAbout GRNET\n\nGRNET – National Infrastru ctures for Research and Technology\, provides networking and cloud computi ng services to academic and research institutions\, to educational bodies at all levels\, and to agencies of the public\, broader public and private sector. It is responsible for promoting and disseminating network and com puting technologies and applications\, as well as for promoting and implem enting Greece’s Digital Transformation goals. Thus\, GRNET leverages the educational and research activity in the country\, towards the developmen t of applied and technological research in the fields of telecommunication networks and computing services.\n\nMore at: https://grnet.gr/en/company/ \n\nwww.grnet.gr\, hpc.grnet.gr\n\n \nhttps://events.prace-ri.eu/event/10 38/ SUMMARY:[ONLINE] Introduction to Molecular Modeling (materials and bio) and Molecular dynamics in HPC @GRNET URL;VALUE=URI:https://events.prace-ri.eu/event/1038/ END:VEVENT END:VCALENDAR