exercises:2014_ethz_mmm:index
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercise [2014/03/27 15:26] – oschuett | exercise:2014_ethz_mmm:index [2014/10/15 12:58] – external edit 127.0.0.1 | ||
---|---|---|---|
Line 2: | Line 2: | ||
===== Lecture 1 ===== | ===== Lecture 1 ===== | ||
+ | - [[single_point_calculation|Single Point Energy Calculation]] | ||
+ | - [[geometry_optimization|Geometry Optimization]] | ||
+ | - [[nudged_elastic_band|Nudged Elastic Band]] | ||
+ | ===== Lecture 2 ===== | ||
+ | - [[c2h2_bond_energy|Bond Strength in a molecule]] | ||
+ | - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] | ||
+ | - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]] | ||
- | - [[exercise: | + | ===== Lecture 3 ===== |
- | - [[exercise: | + | - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]] |
- | - [[exercise:nudged_elastic_band|Nudged Elastic Band]] | + | - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] |
- | ===== Lecture | + | ===== Lecture |
+ | - [[MD_ala|Molecular dynamics of alanine dipeptide]] | ||
+ | - [[MD_slab|Molecular dynamics of Au 100 slab]] | ||
- | - [[exercise: | + | ===== Lecture 5 ===== |
- | - [[exercise: | + | - [[T_melting|Determination of melting temperature |
- | - [[exercise: | + | |
- | ===== Lecture | + | ===== Lecture |
+ | - [[basis_sets|Basis Sets]] | ||
+ | - [[reaction_energy|Reaction Energy]] | ||
+ | - [[mo_ethene|Molecular orbitals of Ethene]] | ||
- | - [[exercise: | + | ===== Lecture 7 ===== |
- | - [[exercise: | + | - [[dye_tio|Dye anchoring to TiO$_2$]] |
+ | ===== Lecture 8 ===== | ||
+ | - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] | ||
+ | - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] | ||
+ | - [[benzene_dimer|Binding Energy of the Benzene Dimer]] | ||
+ | ===== Lecture 9 ===== | ||
+ | - [[ls_scf| Linear scaling SCF]] | ||
+ | - [[wannier | Maximally Localized Wannier Functions]] | ||
- | ===== Lecture | + | ===== Lecture |
- | - [[exercise: | + | - [[infra_red |
- | - [[exercise: | + | - [[simple_stm |
- | ===== Lecture | + | ===== Lecture |
- | - [[exercise: | + | - [[UV | UV absorption spectroscopy |
+ | - [[bs | band structure and DOS of graphene | ||
- | ===== Lecture | + | ===== Lecture |
- | - [[exercise: | + | - [[monte_carlo_ice |
- | - [[exercise: | + | |
- | - [[exercise: | + | ===== Lecture 13 ===== |
+ | - [[nacl_md | ||
+ | - [[nacl_free_energy | ||
====== Brutus Cheat Sheet ====== | ====== Brutus Cheat Sheet ====== | ||
< | < | ||
you@brutusX ~$ module load new cp2k/ | you@brutusX ~$ module load new cp2k/ | ||
- | you@brutusX ~$ bsub -n 1 mpirun cp2k.popt energy.inp -o energy.out | + | you@brutusX ~$ bsub -n 1 mpirun cp2k.popt |
- | you@brutusX ~$ bjob | + | you@brutusX ~$ bjobs |
JOBID USER STAT QUEUE FROM_HOST | JOBID USER STAT QUEUE FROM_HOST | ||
52338697 | 52338697 |
exercises/2014_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1