CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • compile_on_mac • mc2018 • urea • ethanol_2018 • geometry_optimization • install_with_plumed • bf3 • index • allegro • static_calculation
exercises:2018_ethz_mmm:mc2018

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:mc2018 [2018/03/08 08:14] – dpasseroneexercises:2018_ethz_mmm:mc2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 1: Line 1:
-====== Monte Carlo simulations for the estimation of molecule pair interaction ====== +====== Monte Carlo simulations for the estimation of  pair interactions ====== 
 =====  ===== 
 In this exercise you will perform a MC simulation for different coverages of "sumanene" mlecules In this exercise you will perform a MC simulation for different coverages of "sumanene" mlecules
Line 10: Line 10:
  
  
-Please download the exercise from [[https://polybox.ethz.ch/index.php/s/VAgObKjIIVbKGGw|this link]] +Please download the program **monte_carlo.py** from [[https://polybox.ethz.ch/index.php/s/CH5VdcI40YdELez|this link]] 
  
  
Line 46: Line 46:
 <note important> <note important>
 **TASK 1** **TASK 1**
-Execute the program with parameters:+Execute the program 
 +<code> 
 +python monte_carlo.py 
 +</code> 
 + with parameters:
  
 <code> <code>
Line 107: Line 111:
 </note> </note>
 <note important> <note important>
-The most complex (and unefficient) sections of the code are the two functions+**TASK 5** The most complex (and unefficient) sections of the code are the two functions
 <code> <code>
 def allconnected(m,id,nx,ny) def allconnected(m,id,nx,ny)
Line 116: Line 120:
 </code> </code>
 which finds out all the molecules that are 1st neighbors to a given one. which finds out all the molecules that are 1st neighbors to a given one.
 +<note warning>
 To understand these sections you have to refer to the graph of the hexagonal lattice To understand these sections you have to refer to the graph of the hexagonal lattice
 with the convention adopted for the coordinate system. with the convention adopted for the coordinate system.
Line 122: Line 127:
 Just think how you would do the task of identifying, among a set of particles, the ones that are alone, the ones that form Just think how you would do the task of identifying, among a set of particles, the ones that are alone, the ones that form
 an isolated dimer and thr ones that form clusters. Google can help you :) (you do not have to find a solution) an isolated dimer and thr ones that form clusters. Google can help you :) (you do not have to find a solution)
 +</note>
 </note> </note>
 <note important> <note important>
-**TASK 5**+**TASK 6**
 The code, at each step, moves a particle chosen randomly to a new site chosen randomly. The code, at each step, moves a particle chosen randomly to a new site chosen randomly.
 **Would it be correct to move all particles in a step? **Would it be correct to move all particles in a step?
exercises/2018_ethz_mmm/mc2018.1520496888.txt.gz · Last modified: (external edit)