Organisers

• Glenn Martyna (IBM Research, Division of Physical Science)
• Mark E. Tuckerman (New York University)

Supports

 CECAM

 Marie Curie - MolSimu

Description

This was a tutorial covering a wide variety of techniques and principles used in biomolecular research. Covered topics ranged from classical theory at the beginning of the course (statistical mechanics, Trotter expansion, derivation of integrators, ensembles and rare events, multiple timestep MD) to quantum-mechanical techniques towards the end (energy minimization, QM/MM, DFT, Hartree-Fock) The theory was illustrated with examples from recent research in the field of biomolecular modelling,

The afternoons were dedicated to exercises, in which the participants could familiarize themselves with the concepts and techniques discussed in the morning lectures. Exercises were based on existing research code (Piny) and included the use of energy minimization, DFT and QM/MM.