Description

The Spring School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers. The School program is being prepared, but the main content will be similar to last years and consists of:

Classical molecular dynamics, intro + hands on (1 day)
Electronic structure theory, intro  + hands on (1 day)
Machine learning in chemistry, intro + hands on
Special topics: e.g. on QM/MM, Visualization, Enchanced Sampling Techniques, etc.
The school is a must for graduate students in the field, providing an overview on "what can be calculated and how should it be done", without forgetting the important aspect of network building.

Learning outcome

The learning outcome is to gain an overview of the two main methods in computational chemistry — molecular dynamics and electronic structure calculations — in connection with related HPC software packages and other useful skills in the trade. The workshop is also suited for an intensive crash course (the first two days) in computational modelling and is expected to be useful for students and researchers also in physics, materials sciences and biosciences. The following "Special topics" then build on this foundation.

Prerequisites

Working knowledge and some work experience from some branch of computational chemistry will be useful. Basic linux skills for hands-on exercises and elementary Python for Machine Learning hands-on. More detailed description of pre-requisites and links for self study.

Programme

See Timetable on the left menu or comments from participants in 2017.

Lecturers: 

Dr. Filippo Federici Canova, Aalto University, Finland
Dr. Mikael Johansson, University of Helsinki, Finland
Prof. Ville Kaila, Technical University of Munich, Germany
Dr. Luca Monticelli, IBCP (CNRS), Lyon, France
Dr. Michael Patzschke, Helmholtz-Zentrum Dresden-Rossendorf, Germany
Yashasvi Ranawat, Aalto University, Finland
Dr. Markus Koskela, CSC - IT Center for Science, Finland
Dr. Martti Louhivuori, CSC - IT Center for Science, Finland
Dr. Atte Sillanpää, CSC - IT Center for Science, Finland
Dr. Nino Runeberg, CSC- IT Center for Science, Finland
Software used in the hands-on exercises

For MD
GROMACS 5.1.5 http://manual.gromacs.org/documentation/5.1.5/download.html
dssp 2.0.4 ftp://ftp.cmbi.ru.nl/pub/software/dssp/
grace ftp://plasma-gate.weizmann.ac.il/pub/grace/src/For QC
ORCA 4.0.1.2 https://cec.mpg.de/orcadownload/index.php (Registration required)
Gabedit 250 https://sourceforge.net/projects/gabedit/files/gabedit/Gabedit250/
TmoleX 4.3 http://www.cosmologic.de/support-download/downloads/tmolex-client.html
NWChem 6.8 https://github.com/nwchemgit/nwchem/releases/tag/v6.8-release
Jmol-14.29.5 https://sourceforge.net/projects/jmol/files/latest/download?source=files
CubeDiff r97 http://isilanes.org/soft/cubediff/?sec=downFor Analyzing electron density
Molden 5.7 ftp://ftp.cmbi.ru.nl/pub/molgraph/molden/molden5.7.tar.gz
molden2aim 4.2.0 https://github.com/zorkzou/Molden2AIM
NCIPLOT 3.0 http://www.lct.jussieu.fr/pagesperso/contrera/nciplot.html
Multiwfn 3.4.1 http://sobereva.com/multiwfn/
JANPA 1.04 http://janpa.sourceforge.net/
mep.py https://gist.github.com/mretegan/5501553For VMD
VMD 1.9.4a12 http://www.ks.uiuc.edu/Development/Download/download.cgiGraphical access to CSC servers
NoMachine Enterprise client v 6.0 https://www.nomachine.com/download-enterprisehttps://research.csc.fi/csc-guide-connecting-the-servers-of-csc#1.3.3

Language:  EnglishPrice:         Free of charge

https://events.prace-ri.eu/event/674/