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DTSTAMP:20260707T170641Z
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DTSTART:20190319T070000Z
DTEND:20190322T130000Z
DESCRIPTION:Description\n\nThe Spring School provides a comprehensive\, tut
 orial-style\, hands-on\, introductory and intermediate-level treatment to 
 the essential ingredients for molecular modeling and computational chemist
 ry using modern supercomputers. The School program is being prepared\, but
  the main content will be similar to last years and consists of:\n\n\n	Cla
 ssical molecular dynamics\, intro + hands on (1 day)\n	Electronic structur
 e theory\, intro  + hands on (1 day)\n	Machine learning in chemistry\, in
 tro + hands on\n	Special topics: e.g. on Visualization\, Enhanced Sampling
  Techniques\, etc. \n\n\nThe school is a must for graduate students in the
  field\, providing an overview on "what can be calculated and how should i
 t be done"\, without forgetting the important aspect of network building.\
 n\nNote: the School has been overbooked in one week after registration was
  opened. We are investigating the possibility to accommodate more particip
 ants\, but it is likely that new registrations will go to waiting list.\n\
 nLearning outcome\n\nThe learning outcome is to gain an overview of the tw
 o main methods in computational chemistry — molecular dynamics and elect
 ronic structure calculations — in connection with related HPC software p
 ackages and other useful skills in the trade. The workshop is also suited 
 for an intensive crash course (the first two days) in computational modell
 ing and is expected to be useful for students and researchers also in phys
 ics\, materials sciences and biosciences. The following "Special topics" t
 hen build on this foundation.\n\nPrerequisites\n\nWorking knowledge and so
 me work experience from some branch of computational chemistry will be use
 ful. Basic linux skills for hands-on exercises and elementary Python for M
 achine Learning hands-on. More detailed description of pre-requisites and 
 links for self study.\n\nProgramme\n\nThe timetable can be seen on the lef
 t menu and materials accessed at the bottom of the page. For an overview o
 f the event\, read a summary blog of the 2019 School. In 2020 the School i
 s likely organized in 10th - 13th March - stay tuned!\n\nSoftware used in 
 the School\n\nSee this link for for installations on your own laptop. The 
 list below is for information.\n\n \n\nFor MD\n\nGromacs 2018.6 http://ma
 nual.gromacs.org/documentation/2018.6/download.html\n\nFor QC\nORCA 4.1.1
   https://cec.mpg.de/orcadownload/index.php (Registration required)\nGabe
 dit 250 https://sourceforge.net/projects/gabedit/files/gabedit/Gabedit250/
 \nTmoleX 4.4 http://www.cosmologic.de/support-download/downloads/tmolex-cl
 ient.html\nNWChem 6.8 https://github.com/nwchemgit/nwchem/releases/tag/v6.
 8-release\nJmol-14.29.31  https://sourceforge.net/projects/jmol/files/lat
 est/download?source=files\n\nCube-Toolz https://github.com/funkymunkycool/
 Cube-Toolz\n\n \n\nFor Analyzing electron density\nMolden 5.7 ftp://ftp.c
 mbi.umcn.nl/pub/molgraph/molden/molden5.9.3.tar.gz\nmolden2aim 4.3.0 https
 ://github.com/zorkzou/Molden2AIM\nNCIPLOT 3.0 http://www.lct.jussieu.fr/pa
 gesperso/contrera/nciplot.html\nMultiwfn 3.6 http://sobereva.com/multiwfn/
 \nJANPA 2.02 http://janpa.sourceforge.net/\nmep.py https://gist.github.com
 /mretegan/5501553\n\nCube-Toolz https://github.com/funkymunkycool/Cube-Too
 lz\n\nFor VMD\nVMD 1.9.4a12 http://www.ks.uiuc.edu/Development/Download/do
 wnload.cgi\n\nLecturers  \n\n\n	Dr. Filippo Federici Canova\, Aalto Univ
 ersity\, Finland\n	Dr. Mikael Johansson\, University of Helsinki\, Finland
  \n	Marc Jäger\, Aalto University\, Finland\n	Dr. Luca Monticelli\, IBCP 
 (CNRS)\, Lyon\, France\n	Dr. Michael Patzschke\, Helmholtz-Zentrum Dresden
 -Rossendorf\, Germany\n	Prof. Patrick Rinke\, Aalto University\, Finland\n
 	Dr. Martti Louhivuori\, CSC - IT Center for Science\, Finland\n	Dr. Atte 
 Sillanpää\, CSC - IT Center for Science\, Finland\n	Dr. Nino Runeberg\, 
 CSC- IT Center for Science\, Finland\n\n\nLanguage:  English\nPrice:  
        Free of charge\nhttps://events.prace-ri.eu/event/786/
SUMMARY:Spring School in Computational Chemistry 2019 @ CSC
URL;VALUE=URI:https://events.prace-ri.eu/event/786/
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