Differences

This shows you the differences between two versions of the page.

--- exercise [2014/03/27 15:09] – oschuett
+++ exercise:2014_ethz_mmm:index [2014/10/15 12:58] – external edit 127.0.0.1
@@ Line 2: / Line 2: @@
 ===== 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:single_point_calculation|Single Point Energy Calculation]]
+===== Lecture 3 =====
-  - [[exercise:geometry_optimization|Geometry Optimization]]
+  - [[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 2 =====
+===== Lecture 4 =====
+  - [[MD_ala|Molecular dynamics of alanine dipeptide]]
+  - [[MD_slab|Molecular dynamics of Au 100 slab]]
-  - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]]
+===== Lecture 5 =====
-  - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]
+  - [[T_melting|Determination of melting temperature of copper from molecular dynamics]]
-  - [[exercise:alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]
-===== Lecture 3 =====
+===== Lecture 6 =====
+  - [[basis_sets|Basis Sets]]
+  - [[reaction_energy|Reaction Energy]]
+  - [[mo_ethene|Molecular orbitals of Ethene]]
-  - [[exercise:surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]]
+===== Lecture 7 =====
-  - [[exercise:surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]]
+  - [[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 4 =====
+===== Lecture 10 =====
-  - [[exercise:MD_ala|Molecular dynamics of alanine dipeptide]]
+  - [[infra_red | Infrared spectroscopy with MD ]]
-  - [[exercise:MD_slab|Molecular dynamics of Au 100 slab]]
+  - [[simple_stm | Simple STM images ]]
-===== Lecture 5 =====
+===== Lecture 11 =====
-  - [[exercise:T_melting|Determination of melting temperature of copper from molecular dynamics]]
+  - [[UV | UV absorption spectroscopy of water ]]
+  - [[bs | band structure and DOS of graphene ]]
-===== Lecture 6 =====
+===== Lecture 12 =====
-  - [[exercise:basis_sets|Basis Sets]]
+  - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]]
-  - [[exercise:reaction_energy|Reaction Energy]]
+===== Lecture 13 =====
+  - [[nacl_md | Observer NaCl dissociation in water ]]
+  - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]]
 ====== Brutus Cheat Sheet ======
 <code>
 you@brutusX ~$ module load new cp2k/trunk.13711
-you@brutusX ~$ bsub -n 1 mpirun cp2k.popt energy.inp -o energy.out
+you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
-you@brutusX ~$ bjob
+you@brutusX ~$ bjobs
 JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
 52338697   you     RUN   pub.1h     brutus1     a9042       *-o O2.out Mar 27 16:00