CCP5 Summer School in Molecular Simulation
Queens University, Belfast, UK
Organisers
The Basic Course
The first six days of the course will cover the basics of molecular simulation methods. Course notes will be provided. In addition to the course lectures, practical sessions will take place in which students will undertake relevant computational exercises. Further details and course timetable can be found on the CCP5 web pages http://www.ccp5.ac.uk/SSCCP5/main.html .
NB registration must be via the CCP5 web pages and not CECAM.
The lecture topics are as follows:






















The Advanced Courses
Three advanced courses are given in the last three days of the course which run concurrently. The students choose one of these courses. Course notes are provided and there are accompanying computational lectures
First principles simulation (4 lectures given by Keith Refson; RutherfordAppleton Lab)
Topics covered include
 Densityfunctional theory and the localdensity approximation
 Aspects of the planewave pseudopotential (CarParrinello) implementation
 Some tricks of the trade and "folklore"
 Which properties can be calculated and how
 A case study of chemical changes
Mesoscale Methods ( 4 lectures given by Ian Halliday, Sheffield Hallam University)
Topics covered include
 Background. Why are mesoscale methods necessary and what are the areas of application?
 Mesoscale simulation strategies
 Lagrangian Hydrodynamics
 Lattice Gas Cellular Automata
 Lattice Boltzmann Methods
 Dissipative Particle Dynamics
Simulation of organic and biomolecules (4 lectures given by Xavier Daura, Autonomous University of Barcelona)
Topics covered include
 Biomolecular force fields: AMBER, CHARMM, OPLS, GROMOS; derivation of force field parameters; softcore potentials.
 Assessing equilibration; energy analysis; structural analysis; principlecomponent analysis; calculation of entropy
 Replicaexchange molecular dynamics; weightedhistogram analysis
 Computation of NMR observables; calculation of spectra from simulation
References
Mario Del Popolo ( Universidad Nacional de Cuyo & CONICET )  Organiser
United Kingdom
SJohn Harding ( University of Sheffield )  Organiser
John Purton ( Daresbury Laboratory )  Organiser