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exercises:2015_uzh_molsim:index

Molecular Simulations

The following exercises are part of the the course Molecular simulations held by Marcella Iannuzzi at the University of Zurich during the spring semester 2015.

Introduction

Getting familiar with the command line, Gnuplot and VMD.

 Required files intro.tar

Week 1

Ingredients of a force field and molecular dynamics in action.

 Required files week1.tar

Week 2

Sampling dynamical properties, dealing with surfaces of crystals and a glimpse of QM/MM.

 Required files week2.tar

Week 3

The 'chemical reaction' of $\text{NaCl}$ dissociating into $\text{Na}^+$ and $\text{Cl}^-$ in an aqueous environment and an example of a two-dimensional potential energy surface.

 Required files week3.tar