CP2K Open Source Molecular Dynamics

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exercises:2018_ethz_mmm:mc2018 [2018/03/08 08:09] – dpasseroneexercises:2018_ethz_mmm:mc2018 [2018/03/09 07:32] – dpasserone
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-====== 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
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-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]] 
  
  
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 <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>
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 <code> <code>
 #### inner loop of 1000 steps #### inner loop of 1000 steps
 +</code>
 and and
 +<code>
  
 #### DECIDE whether to accept or not the move #### DECIDE whether to accept or not the move
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 </code> </code>
 </note> </note>
-<note warning> +<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)
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 </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 
 +with the convention adopted for the coordinate system.
 The function "allconnected" is quite intuitive and inefficient. Can The function "allconnected" is quite intuitive and inefficient. Can
-you imagine roughly a more efficient function to perform the same task? +you imagine roughly a more efficient function to perform the same task? 
 +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)
 </note> </note>
-<note warning>+</note> 
 +<note important> 
 +**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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1