The following exercises are part of the the course Molecular and Materials Modelling held at ETH Zürich during the spring semester 2017.

1. 3D 38 Atom Lennard-Jones cluster - optimization
2. 3D 38 Atom Lennard-Jones cluster - transition paths

1. 3D 38 Atom Lennard-Jones Molecular dynamics

1. Monte Carlo simulations for the diffusion of "sumanene" molecules on the Ag(111) surface
2. Kinetic Monte Carlo simulations for the diffusion of Hexaiodobenzene molecules on noble metal substrates

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. Determination of melting temperature of a copper system from molecular dynamics

1. Sampling the disordering of a cluster using replica exchange

1. Dehydration of ethanol

1. Adsorption energy of acetylene on PdGa

1. Crystallographic point groups, free electron model

1. Bandstructure calculations

1. Scanning Tunnelling Microscopy

1. Validation of a QM/MM model for KCl

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