The 7th Spring School on Computational Chemistry will be organized at CSC, Finland, on 13–16th March 2018. The School is a Prace Advanced Training Center (PATC) event and free to attend for the participants.
Spring School on
The 7th Spring School on Computational Chemistry will be organized at
CSC, Finland, on 13–16th March 2018. The School is a Prace Advanced
Training Center (PATC) event and free to attend for the participants.
The School covers the most important aspects of computational chemistry
tools for researchers in many fields, like biosciences, materials sciences and
physics in addition to the different flavors of chemistry.
n Basics of chemistry: the tools we use aim to
understand the chemistry of the target systems
n Basic Linux skills: the hands-on tutorials will be
done partially with graphical user interfaces (GUIs)
and partially with command line interfaces em
ploying a variety of text based input files
n Basics of the Python programming language:
the machine learning hands-on tutorials utilize
Python. The School home page gives additional
details on the requirements and points to suitable
material for self-study in advance
Lectures and hands-on –
crash course to important methods
The program starts with half day introductory
lectures of molecular dynamics and electronic
structure theory. It is followed by parallel sessions
of extensive hands-on tutorials at three levels of
difficulty to suit a wide range of prior knowledge or
specific interests. These first two days will give an
intensive crash course to these essential method
ologies but they will also be useful to those with
previous knowledge on the topics.
The third major topic will be machine learning in
chemistry. The data driven methods have become
increasingly important also in chemistry over the last
years and the School aims to give the participants an
intensive overview of the theory behind the ap-
proach with specific examples related to chemistry
research. The theory is put into practice via hands-
on tutorials using Jupyter Notebooks.
Additional hands-on session will showcase the
spanking new NOMAD Analytics Toolkit service,
which enables researchers to carry out sophisticated
analyses using computational chemistry generated
raw data from the largest computational materials
data repository in the world.
The three main methodological topics will be com-
plemented with shorter, more specialized lectures
The School is truly international and attracts people from all over the world.
In 2017 it was attended by 24 participants from eight different countries.
two social events and
allow networking with
which introduce researchers to useful methods and
software. These include mixed quantum-classical
simulations, enhanced sampling techniques, visu
alizing results with VMD.
How to prepare?
We recommend taking a look at the 2017 School
materials to get an impression of the content and
level of prior knowledge to optimally benefit from
the School. All materials, presentation slides and
hands-on input files are available on PRACE website.
Registration to 2018 School
Registration is open until 11th February 2018, but we
expect the School to be fully booked well before
that. We aim to accept registrations based on the
suitability of the applicants within two weeks of
registration. 2018 School program and registration
is available on PRACE website.
Photos: Thinkstock, CSC Archive
CSC – IT Center for Science
Comments from previous participants
Right after the 2017 School we asked two partic-
ipants about their experience. Magdalena Scharf
and Matthäus Drabek from the Philipps-Univer-
sity, Marburg, joined the School in order to obtain
a general overview of computational methods.
The School extended the group’s horizon on both
research tools and methods, commented Drabek.
– The new tools sparked ideas for answering
cheminformatics questions in a new way. It was in-
teresting to see others with very different research
topics but similar problems, and how they plan to
– The potential participants should
have a look at the previous materials
to get an idea of the pre-
requirements and familiarize the
basics of e.g. Python, in advance,
instructs Scharf and continues:
– The participants should have some
background in computational chem-
istry as otherwise the electronic
structure theory will be really hard.
The molecular dynamics introduction
works better as a crash course also
for those with less or no previ-
ous experience. The Machine
DR. FILIPPO FEDERICI CANOVA lecturing on Neural Networks. Magdalena Scharf and Matthäus Drabek
recommend the School to everyone interested in computational chemistry methods.
Atte Sillanpää, CSC
Learning section was too intense as there was so
much new content in such a short time, that it was
difficult to keep up. On the other hand, even if it
was not possible to follow everything, many useful
things were exposed and can be looked at again
with time if needed.
When asked again in autumn of the impact in
practice, Scharf and Drabek said that the partici-
pation had helped adopting molecular dynamics
simulations and electronic structure methods as
a research tool and made it easier to learn more
– We recommend the School for every-
body who is interested in these topics,
agree both Scharf and Matthäus.