CCP5/CECAM Summer School in Molecular Simulation
- David Willock (University of Cardiff, United Kingdom)
- John Purton (Daresbury Laboratory, United Kingdom)
- Andrew Kerridge (Lancaster University, United Kingdom)
- Alin Marin Elena (Daresbury Laboratory, United Kingdom)
The CCP5/CECAM Summer School in Molecular Simulation provides training to PhD students in the techniques of atomistic, first principles and mesoscale modelling. The general principles are introduced in a basic course taken by all students (5 days) followed by specialist areas chosen from Simulation of Organic and Bio Molecules, First Principles Simulation or Mesoscale Methods.
NB registration for this event should be done via CCP5's webpages at www.ccp5.ac.uk
The topics covered in the basic course include:
The statistical mechanics required to understand and interpret molecular simulations.
Force fields, origins and applications.
Monte Carlo methods implementation and approaches to sampling important ensembles.
Moecular dynamics as a way to follow properties that depend on the time evolution of the system.
Long time scale methods including kinetic Monte Carlo and hyperdynamics.
Free Energy methods.
Training includes aspects of computer coding for simulation and data analysis.
Advanced course: Simulation of Organic and Bio Molecules:
Biomolecular forcefields ( AMBER, CHARMM, OPLS..).
Assessing Equilibration in molecular dynamics simulations.
Replica exchange molecular dynamics.
Computation of NMR observables.
Practicals cover solvation problems and the setting up of coarse grained protein models.
Advanced course: First Principles:
Introduction to DFT, band theory, Basis sets, Pseudopotentials, numerical solution of the KS equations in periodic systems.
Practical aspects of energy convergence with simulation parameters, structural calculations and lattice dynamics.
Practicals cover applications of CASTEP and CRYSTAL to example solid state problems.
Advanced Course: Mesoscale Methods:
Motivation for simulation at the mesoscale
Strategies for parameterisation of models and choice of length scales.
The lattice Boltzmann equation.
Dissipative particle dynamics, Fokker-Planck formulation.
Molecular dynamics and DPD.