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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 2014.


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
exercises/2014_uzh_molsim/index.txt · Last modified: 2014/10/15 16:24 by talirz