The following exercises are part of the the course Molecular and Materials Modelling held at ETH Zürich during the spring semester 2016.

1. Single Point Energy Calculation
2. Geometry Optimization
3. Nudged Elastic Band

1. Bond Strength in a molecule
2. Alanine dipeptide: Ramachandran plot
3. Alanine dipeptide: Modifying the parameters of the force field

1. surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot
2. surface energy of Au(110): perfect and reconstructed and other faces

1. Molecular dynamics of alanine dipeptide
2. Molecular dynamics of Au 100 slab

1. Determination of melting temperature of a Lennard-Jones system from molecular dynamics

1. Properties of Ice from Monte Carlo Simulations
2. Observer NaCl dissociation in water
3. Free Energy Profile of NaCl Dissociation

1. Basis Sets
2. Reaction Energy
3. Molecular orbitals of Ethene

1. Dye anchoring to TiO$_2$

1. Hartree-Fock exchange for the dihydrogen cation
2. TiO$_2$ Band Gap as a function of %hfx
3. Binding Energy of the Benzene Dimer

1. Linear scaling SCF
2. Maximally Localized Wannier Functions

1. Infrared spectroscopy with MD
2. Simple STM images

1. band structure and DOS of graphene

For more information have a look at the cluster-wiki.

you@eulerX ~$ module load new cp2k vmd
you@eulerX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
you@eulerX ~$ bjobs
JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
2955028    you     PEND  beta.4h    euler02                 *nergy.out Feb 12 14:21
you@eulerX ~$ bkill 2955028
Job <2955028> is being terminated