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--- exercise [2014/03/21 08:52] – dpasserone
+++ exercises:2014_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 ====== Exercises ======
-===== Lecture 1 =====
+The following exercises are part of the the course [[http://www.vvz.ethz.ch/Vorlesungsverzeichnis/lerneinheitPre.do?semkez=2014S&lerneinheitId=90462 | Molecular and Materials Modelling]] held at ETH Zürich during the spring semester 2014.
-  - [[exercise:single_point_calculation|Single Point Energy Calculation]]
+===== Lecture 1 =====
-  - [[exercise:geometry_optimization|Geometry Optimization]]
+  - [[single_point_calculation|Single Point Energy Calculation]]
-  - [[exercise:nudged_elastic_band|Nudged Elastic Band]]
+  - [[geometry_optimization|Geometry Optimization]]
+  - [[nudged_elastic_band|Nudged Elastic Band]]
 ===== Lecture 2 =====
+  - [[c2h2_bond_energy|Bond Strength in a molecule]]
-  - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]]
+  - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]
-  - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]
+  - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]
-  - [[exercise:alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]
 ===== Lecture 3 =====
+  - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]]
+  - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]]
-  - [[exercise:surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]]
+===== Lecture 4 =====
-  - [[exercise:surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]]
+  - [[MD_ala|Molecular dynamics of alanine dipeptide]]
+  - [[MD_slab|Molecular dynamics of Au 100 slab]]
+===== Lecture 5 =====
+  - [[T_melting|Determination of melting temperature of copper from molecular dynamics]]
+===== Lecture 6 =====
+  - [[basis_sets|Basis Sets]]
+  - [[reaction_energy|Reaction Energy]]
+  - [[mo_ethene|Molecular orbitals of Ethene]]
-===== Lecture 4 =====
+===== Lecture 7 =====
-  - [[exercise:MD_ala|Molecular dynamics of alanine dipeptide]]
+  - [[dye_tio|Dye anchoring to TiO$_2$]]
-  - [[exercise:MD_slab|Molecular dynamics of Au 100 slab]]
-===== Lecture 5 =====
+===== Lecture 8 =====
-  - [[exercise:T_melting|Determination of melting temperature of copper from molecular dynamics]]
+  - [[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 10 =====
+  - [[infra_red | Infrared spectroscopy with MD ]]
+  - [[simple_stm | Simple STM images ]]
+===== Lecture 11 =====
+  - [[UV | UV absorption spectroscopy of water ]]
+  - [[bs | band structure and DOS of graphene ]]
+===== Lecture 12 =====
+  - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]]
+===== 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 -i energy.inp -o energy.out
+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
+you@brutusX ~$ bkill 52338697
+Job <52338697> is being terminated
+</code>
 <note tip>Connecting to Brutus from a Windows machine: install