CCP5/CECAM Summer School in Molecular Simulation
CECAM-UK-HARTREE, University of Manchester, UK
The CCP5/CECAM Summer School is a leading international training event for PhD student level researchers in the fields of statistical mechanics, molecular dynamics and Monte Carlo simulation. The School has run continually since 1989 and attracts around 100 applications from which 70 students are selected each year. The School is supported by funding from the UK CCP5 network and CECAM which allows the cost to the student to be kept to an affordable level.
The material is delivered through a combination of background lectures (usually mornings), hands-on workshops (afternoons) and research seminars (early evenings) from invited experts in the field with one session set aside for student talks and posters selected from the abstracts submitted as part of the application process.
The School will run over 10 days (12th – 21st July) with the first 5 days covering general concepts and techniques after which the group will split to cover more advanced material in the areas of:
● First principles simulation: covering density-functional theory (DFT) with planewave
(CASTEP) and local orbital approaches (CRYSTAL) with examples covering calculation of
material properties from first principles simulations.
● Simulation of organic and biomolecules: Biomolecular force fields: AMBER, CHARMM,
OPLS, GROMOS; derivation of force field parameters; soft-core potentials. Assessing equilibration; energy analysis; structural analysis; principle-component analysis; calculation of entropy, replica-exchange molecular dynamics; weighted-histogram analysis.
● Mesoscale simulation strategies including, Lagrangian Hydrodynamics, Lattice Gas Cellular
Automata, Lattice Boltzmann Methods, Dissipative Particle Dynamics.
In all parts of the School lecture material is related to examples from the current literature. Workshop exercises are an integral part of the delivery of the course. During the basic course students carry out Monte Carlo, molecular dynamics and free energy calculations on some simple systems, allowing rapid accumulation of results to get a feel for how each method works and what can be obtained. This also allows students to gain experience of the algorithms at the nuts and bolts level of the basic program code.
In the advanced courses more substantive problems are tackled through access to a high performance computing platform at the Daresbury Hartree Centre. For example, the CRYSTAL programme will be used alongside CASTEP in the First Principles course for a comparison of localised basis set and plane wave approaches in solid state calculations.
Please register on CCP5's website. http://www.ccp5.ac.uk
Paola Carbone (The University of Manchester) - Organiser
John Purton (Daresbury Laboratory) - Organiser
David Willock (University of Cardiff) - Organiser