User Tools

Site Tools


exercises:2018_ethz_mmm:index

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
exercises:2018_ethz_mmm:index [2018/02/22 14:22] dpasseroneexercises:2018_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 6: Line 6:
   - [[lennard_jones_cluster_2018| 3D 38 Atom Lennard-Jones cluster - optimization ]]   - [[lennard_jones_cluster_2018| 3D 38 Atom Lennard-Jones cluster - optimization ]]
   - [[c2h2_bond_energy_2018|Bond Strength in a molecule]]   - [[c2h2_bond_energy_2018|Bond Strength in a molecule]]
-  - [[alanine_dipeptide_2018|Alanine dipeptide: Ramachandran plot]] 
-    
  
  
-====== m_ bash functions ======+===== Lecture 2 ===== 
 +  - [[H2O_MD| Molecular dynamics of water ]]
  
-We have programmed in the virtual machine some useful bash functions. They all start with **m_** and can be called from the command line. + 
 +===== Lecture 3 ===== 
 +  - [[MC2018| Monte Carlo simulations for the estimation of pair interactions ]] 
 +  - [[KMC2018| Kinetic Monte Carlo simulations for the diffusion of molecules @Ag(111) ]] 
 + 
 +===== Lecture 4 ===== 
 +  - [[BF3| BF3 Hartree Fock calculation and orbitals ]] 
 + 
 +===== Lecture 5 ===== 
 +  - [[Ethanol_2018| Dehydration of ethanol ]] 
 + 
 +===== Lecture 6 ===== 
 +  - [[Adsorption_2018| Adsoprtion of acetylene on PdGa  ]] 
 + 
 + 
 +===== Lecture 7 ===== 
 +  - [[Infrared_2018| Infrared spectroscopy with cp2k  ]] 
 + 
 +===== Lecture 8 ===== 
 +  - [[Bands_I_2018| Crystallographic point groups, free electron model  ]] 
 + 
 +===== Lecture 9 ===== 
 +  - [[Bands_II_2018| Bandstructure calculations  ]] 
 + 
 +===== Lecture 10 ===== 
 +  - [[STM_2018| STM and AFM simulations  ]] 
 + 
 +===== Lecture 11 ===== 
 +  - [[RE_2018| Replica Exchange molecular dynamics  ]] 
 +  - [[QMMM_2018| QM/MM for a slab  ]] 
 + 
 +===== Lecture 12 ===== 
 +  - [[PMF| Potential of mean force  ]] 
 + 
 + 
 +<!--  - [[alanine_dipeptide_2018|Alanine dipeptide: Ramachandran plot]] 
 +-->    
 + 
 +===== note on the Quantum Mobile ===== 
 + 
 +Remember that the Quantum Mobile VM is a Linux environment. As such, copy/paste operations are sometimes application-dependent.  
 + 
 +<note tip>   
 +  * In a browser or other graphical programs: use CTRL+C/CTRL+V 
 +  * In a terminal: use SHIFT+CTRL+C/SHIFT+CTRL+V 
 +</note> 
 + 
 +===== m_ bash functions ===== 
 + 
 +We have programmed in the virtual machine some useful bash functions. They all start with **m_** and can be called from the command line. To see the usage of one of them, use the -h flag
 Here the list and usage of all of them: Here the list and usage of all of them:
  
Line 156: Line 204:
 Usage: Usage:
         m_distance x1 y1 z1 x2 y2 z2         m_distance x1 y1 z1 x2 y2 z2
-================================================================== 
- 
- 
-================================================================== 
-m_functions.bash 
 ================================================================== ==================================================================
  
exercises/2018_ethz_mmm/index.1519309372.txt.gz · Last modified: 2020/08/21 10:15 (external edit)