MD2

Molecular Dynamics 2

Dave Willock

1. Practical aspects of molecular dynamics:
   • The Verlet Neighbour List
   • The Link cell algorithm
2. Calculating pressure: the virial theorem and the thermodynamic method
3. Estimating statistical errors: the blocking method
4. Symplectic algorithms and the Tuckerman-Berne-Martyna approach.
5. Extended systems: canonical (NVT) and isothermal-isobaric (NPT) ensembles.