exercises:2018_ethz_mmm:index
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exercises:2018_ethz_mmm:index [2018/02/22 14:22] – dpasserone | exercises:2018_ethz_mmm:index [2018/05/25 10:04] – dpasserone | ||
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- [[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 ]] | ||
+ | |||
+ | |||
+ | < | ||
+ | --> | ||
+ | |||
+ | ===== 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/ | ||
+ | * In a terminal: use SHIFT+CTRL+C/ | ||
+ | </ | ||
+ | |||
+ | ===== 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: | ||
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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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1