exercises:2018_ethz_mmm:index
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exercises:2018_ethz_mmm:index [2018/02/22 13:28] – dpasserone | exercises:2018_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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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]] | ||
- | |||
- | |||
- | <!-- | ||
- | ===== Lecture 1 ===== | ||
- | - [[lennard_jones_cluster| 3D 38 Atom Lennard-Jones cluster - optimization ]] | ||
- | - [[lennard_jones_cluster_neb| 3D 38 Atom Lennard-Jones cluster - transition paths ]] | ||
===== Lecture 2 ===== | ===== Lecture 2 ===== | ||
- | - [[pythonmd| 3D 38 Atom Lennard-Jones | + | - [[H2O_MD| Molecular dynamics |
===== Lecture 3 ===== | ===== Lecture 3 ===== | ||
- | - [[MC and KMC| Monte Carlo simulations for the diffusion | + | - [[MC2018| Monte Carlo simulations for the estimation |
- | - [[MC and KMC 2| Kinetic Monte Carlo simulations for the diffusion of Hexaiodobenzene | + | - [[KMC2018| Kinetic Monte Carlo simulations for the diffusion of molecules |
===== Lecture 4 ===== | ===== Lecture 4 ===== | ||
- | - [[surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) | + | - [[BF3| BF3 Hartree Fock calculation |
- | - [[surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] | + | |
===== Lecture 5 ===== | ===== Lecture 5 ===== | ||
- | - [[T_melting_2017|Determination | + | - [[Ethanol_2018| Dehydration |
+ | |||
+ | ===== Lecture 6 ===== | ||
+ | - [[Adsorption_2018| Adsoprtion | ||
===== Lecture 7 ===== | ===== Lecture 7 ===== | ||
- | - [[replica_2017|Sampling the disordering of a cluster using replica exchange]] | + | - [[Infrared_2018| Infrared spectroscopy with cp2k |
===== Lecture 8 ===== | ===== Lecture 8 ===== | ||
- | - [[Reaction_energy_2017|Dehydration of ethanol]] | + | - [[Bands_I_2018| Crystallographic point groups, free electron model |
===== Lecture 9 ===== | ===== Lecture 9 ===== | ||
- | - [[c2h2_PdGa|Adsorption energy of acetylene on PdGa]] | + | - [[Bands_II_2018| Bandstructure calculations |
===== Lecture 10 ===== | ===== Lecture 10 ===== | ||
- | - [[bands_1|Crystallographic point groups, free electron model]] | + | - [[STM_2018| STM and AFM simulations |
===== Lecture 11 ===== | ===== Lecture 11 ===== | ||
- | - [[bands_2|Bandstructure calculations]] | + | - [[RE_2018| Replica Exchange molecular dynamics |
+ | - [[QMMM_2018| QM/MM for a slab | ||
===== Lecture 12 ===== | ===== Lecture 12 ===== | ||
- | - [[STM|Scanning Tunnelling Microscopy]] | + | - [[PMF| Potential of mean force |
- | ===== Lecture 13 ===== | ||
- | - [[QMMM|Validation of a QM/MM model for KCl]] | ||
- | ===== Lecture 1 (tentative) ===== | + | <!-- - [[alanine_dipeptide_2018|Alanine dipeptide: Ramachandran plot]] |
- | | + | --> |
- | - [[geometry_optimization|Geometry Optimization]] | + | |
- | - [[nudged_elastic_band|Nudged Elastic Band]] | + | |
- | ===== Lecture 2 (tentative) | + | ===== note on the Quantum Mobile |
- | - [[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]] | + | |
+ | 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/ | ||
+ | </ | ||
- | ===== Lecture 4 (tentative) | + | ===== m_ bash functions |
- | - [[MD_ala|Molecular dynamics of alanine dipeptide]] | + | |
- | - [[MD_slab|Molecular dynamics of Au 100 slab]] | + | |
- | ===== Lecture 5 (tentative) ===== | + | 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. |
- | - [[T_melting|Determination | + | Here the list and usage of all of them: |
- | ===== Lecture 5 (tentative) | + | < |
- | - [[T_melting|Determination of melting temperature | + | ================================================================== |
+ | m_addcolumn | ||
+ | Description: | ||
+ | add a column at the left of a file, the same string in every line. | ||
+ | Usage: | ||
+ | m_addcolumn string < file > file.out | ||
+ | ================================================================== | ||
- | ===== Lecture 6 (tentative) === | ||
- | - [[exercises: | ||
- | - [[nacl_md | Observer NaCl dissociation in water ]] | ||
- | - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] | ||
- | ===== Lecture 7 (tentative) | + | ================================================================== |
- | - [[basis_sets|Basis Sets]] | + | m_cutlines |
- | - [[reaction_energy|Reaction Energy]] | + | Description: |
- | | + | Cuts lines l1..l2, l3..l4, l5..l6 away from a file |
+ | Usage: | ||
+ | m_cutlines l1 l2 l3 l4 l5 l6 ... < file > modified_file | ||
+ | ================================================================== | ||
- | ===== Lecture 8 (tentative) ===== | ||
- | - [[dye_tio|Dye anchoring to TiO$_2$]] | ||
- | ===== Lecture 9 (tentative) | + | ================================================================== |
- | - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] | + | m_domyslab |
- | - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] | + | Description: |
- | - [[benzene_dimer|Binding Energy of the Benzene Dimer]] | + | |
+ | Usage: | ||
+ | m_domyslab Lx Ly Lz d nx ny nz < unitcell > slab.xyz | ||
+ | ================================================================== | ||
- | ===== Lecture 10 (tentative) | ||
- | - [[ls_scf| Linear scaling SCF]] | ||
- | - [[wannier | Maximally Localized Wannier Functions]] | ||
- | ===== Lecture 11 (tentative) | + | ================================================================== |
- | - [[infra_red | Infrared spectroscopy | + | m_interpolate |
- | - [[simple_stm | Simple STM images ]] | + | Description: |
+ | Returns a list of real numbers that interpolates two given extremes A and B with n+1 points (from A=0 to B=n) | ||
+ | Usage: | ||
+ | m_interpolate xa xb n | ||
+ | ================================================================== | ||
- | ===== Lecture 12 (tentative) ===== | ||
- | - [[bs | band structure and DOS of graphene ]] ... | ||
- | ====== | + | ================================================================== |
+ | m_multiply | ||
+ | Description: | ||
+ | Returns the product of two numbers | ||
+ | Usage: | ||
+ | m_multiply num1 num2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_overlayer | ||
+ | Description: | ||
+ | Replaces the 4th column (z coordinate) of a file with a user-given new z coordinate. | ||
+ | Usage: | ||
+ | m_overlayer newz < overlayer.xyz > newoverlayer.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_replace | ||
+ | Description: | ||
+ | Replaces all occurrencies of an " | ||
+ | Usage: | ||
+ | m_replace " | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_trimlines | ||
+ | Description: | ||
+ | trims around lines l1..l2, l3..l4, l5..l6 of | ||
+ | Usage: | ||
+ | m_trimlines l1 l2 l3 l4 l5 l6 ... < file > modified_file | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzcenter | ||
+ | |||
+ | |||
+ | Description: | ||
+ | Centers a sample in the directions specified by a 1, and not in those specified by a 0 | ||
+ | Usage: | ||
+ | m_xyzcenter flagx flagy flagz < cell.xyz > cell_center.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzminmax | ||
+ | Description: | ||
+ | This function returns the maximum and minimum X (or Y, or Z) value from a XYZ file | ||
+ | Usage: | ||
+ | m_xyzminmax x|y|z < file.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzrefold | ||
+ | |||
+ | Description: | ||
+ | Refolds a sample according to periodic boundary conditions in all directions marked by 1 | ||
+ | The cell is defined by a,b,c in the second line of the xyz file | ||
+ | Usage: | ||
+ | m_xyzrefold markx marky markz < filein.xyz > fileout.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyztranslate | ||
+ | |||
+ | Description: | ||
+ | Translates all coordinates of a xyz file by a given vector. | ||
+ | Usage: | ||
+ | m_xyztranslate tx ty tz < filein.xyz > fileout.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_atan2 | ||
+ | Description: | ||
+ | Returns the angle in degrees between the positive X-axis of a plane and the point given by the coordinates (x,y) on it: | ||
+ | |||
+ | \ | ||
+ | \ | ||
+ | * (x,y) | ||
+ | \ | ||
+ | \ | ||
+ | | ||
+ | \ | | ||
+ | | ||
+ | --\----------------------> | ||
+ | | ||
+ | |||
+ | Usage: | ||
+ | m_atan2 x y | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_distance | ||
+ | Description: | ||
+ | Computes the distance between two points | ||
+ | Usage: | ||
+ | m_distance x1 y1 z1 x2 y2 z2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_lattice | ||
+ | |||
+ | Description: | ||
+ | Replicates a cell in 3 directions and generates a sample with the cell lengths a b c in the second line | ||
+ | IT ONLY READS THE LINES WITH EXACTLY 4 COLUMNS (atomic index, x, y, z) | ||
+ | Usage: | ||
+ | m_lattice [Atom] cellx celly cellz nx ny nz < cell > sample.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_norm | ||
+ | Please specify three arguments | ||
+ | Description: | ||
+ | Returns the norm of a vector | ||
+ | Usage: | ||
+ | m_norm x y z | ||
+ | |||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_pdbtorsion | ||
+ | Description: | ||
+ | Returns torsion defined by 4 atoms in a pdb file | ||
+ | | ||
+ | / | ||
+ | < | ||
+ | | ||
+ | | ||
+ | / \__/ | ||
+ | / | ||
+ | / | ||
+ | | ||
+ | |||
+ | Usage: | ||
+ | m_pdbtorsion n1 n2 n3 n4 file | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_scalar | ||
+ | Description: | ||
+ | Returns scalar product of two vectos | ||
+ | Usage: | ||
+ | m_scalar x1 y1 z1 x2 y2 z2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_unitvec | ||
+ | Description: | ||
+ | Returns a normalized input vector | ||
+ | Usage: | ||
+ | m_unitvec x y z | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzcountframes | ||
+ | Description: | ||
+ | This function counts the number of frames in a trajectory | ||
+ | Usage: | ||
+ | m_xyzcountframes file.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyznatoms | ||
+ | Description: | ||
+ | This function returns the number of atoms in a given XYZ file | ||
+ | Usage: | ||
+ | m_xyznatoms < file.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzrescale | ||
+ | |||
+ | Description: | ||
+ | Rescales all coordinates of a xyz file by a given factor. If the cell is given in the second line it is multiplied by the same factor | ||
+ | Usage: | ||
+ | m_xyzrescale factor < filein.xyz > fileout.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzzhistogram | ||
+ | Description: | ||
+ | This function makes a z histogram of a trajectory | ||
+ | Usage: | ||
+ | m_xyzzhistogram n_intervals n_atoms z_min z_max | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_change | ||
+ | Please specify three arguments | ||
+ | Description: | ||
+ | Adds a delta times an integer to a central value | ||
+ | Usage: | ||
+ | m_change x0 n delta | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_divide | ||
+ | Description: | ||
+ | Returns the ratio of two numbers | ||
+ | Usage: | ||
+ | m_ratio num1 num2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_getcolumn | ||
+ | Description: | ||
+ | Greps a string from a file and gets the last instance; then takes the nth column | ||
+ | Usage: | ||
+ | m_getcolumn " | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_list | ||
+ | Please specify two arguments | ||
+ | Description: | ||
+ | Creates an ordered list of numbers between two integers | ||
+ | Usage: | ||
+ | m_list nmin nmax | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_onecolumn | ||
+ | Description: | ||
+ | parse a file and write all words as a single column | ||
+ | Usage: | ||
+ | m_onecolumn < file | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_pdbvecjoin | ||
+ | Description: | ||
+ | Returns a vector joining | ||
+ | Usage: | ||
+ | m_pdbvecjoin at1 at2 pdbfile | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_sum | ||
+ | Description: | ||
+ | Returns the sum of two numbers | ||
+ | Usage: | ||
+ | m_sum num1 num2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_vecprod | ||
+ | Description: | ||
+ | Returns vector product of two vectors | ||
+ | Usage: | ||
+ | m_vecprod x1 y1 z1 x2 y2 z2 | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzframes | ||
+ | Description: | ||
+ | This function takes frames from a xyz file | ||
+ | Usage: | ||
+ | m_takeslides first_frame last_frame file.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzrand | ||
+ | |||
+ | Description: | ||
+ | Randomizes a file xyz from -delta/2 to delta/2 | ||
+ | Usage: | ||
+ | m_xyzrand delta < file.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | ================================================================== | ||
+ | m_xyzsort | ||
+ | |||
+ | Description: | ||
+ | Sorts a xyz file according to z, y, x coordinates (z is inverted) | ||
+ | Usage: | ||
+ | m_xyzsort < file.xyz > filesorted.xyz | ||
+ | ================================================================== | ||
+ | |||
+ | |||
+ | |||
+ | </ | ||
+ | |||
+ | |||
+ | |||
+ | <!-- | ||
+ | |||
For more information have a look at the [[http:// | For more information have a look at the [[http:// | ||
exercises/2018_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1