CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2017_ethz_mmm:mc_and_kmc_2

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:2017_ethz_mmm:mc_and_kmc_2 [2017/03/09 13:48] – dpasseroneexercises:2017_ethz_mmm:mc_and_kmc_2 [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 7: Line 7:
  
  
-{{:exercises:2017_ethz_mmm:hexaiodobenzene.jpg?200|}}+{{:exercises:2017_ethz_mmm:hexaiodobenzene.jpg?400|}}
  
 The relative probability of diffusion and of binding to a neighboring molecule The relative probability of diffusion and of binding to a neighboring molecule
Line 14: Line 14:
 while on a Au substrate 2D networks will form. while on a Au substrate 2D networks will form.
  
-{{:exercises:2017_ethz_mmm:dendrites.jpg?200|}}+{{:exercises:2017_ethz_mmm:dendrites.jpg?400|}}
  
 <note tip> <note tip>
Line 22: Line 22:
  
 During the execution the program shows snapshots of the positions of the molecules. During the execution the program shows snapshots of the positions of the molecules.
 +
 +{{:exercises:2017_ethz_mmm:final_0.1_300_0.1_0.1.png?400|}}
 +
 Molecules free to diffuse will be represented via blue dots. Molecules free to diffuse will be represented via blue dots.
 Molecules that irreversibly formed a bond with a neighboring molecule will be represented by red dots. Molecules that irreversibly formed a bond with a neighboring molecule will be represented by red dots.
 At the end of the execution a snapshot of the final configuration of the system is saved an image file. At the end of the execution a snapshot of the final configuration of the system is saved an image file.
 The program asks you for some input: The program asks you for some input:
 +
 <code>  <code> 
 coverage coverage
Line 33: Line 37:
 binding barrier binding barrier
 </code> </code>
 +
 </note> </note>
 <note warning> <note warning>
Line 39: Line 44:
 <code> <code>
 coverage 0.1 coverage 0.1
-update graph each steps 10+update graph each steps 500
 number of steps 100000 number of steps 100000
 temperature in K 300 temperature in K 300
Line 45: Line 50:
 binding barrier 0.1 binding barrier 0.1
 </code> </code>
-Observe how events occurr.+Observe how events occur.
 Observe how time evolves. Observe how time evolves.
 Did the job perform all the 100000 steps? Why? Did the job perform all the 100000 steps? Why?
Line 56: Line 61:
 <code> <code>
 coverage 0.1 coverage 0.1
-update graph each steps 100+update graph each steps 500
 number of steps 100000 number of steps 100000
 temperature in K 300 temperature in K 300
-diffusion barrier 0.4 +diffusion barrier 0.3 
-binding barrier 0.3+binding barrier 0.4
 </code> </code>
 Do you notice differences in the way events occur? Do you notice differences in the way events occur?
exercises/2017_ethz_mmm/mc_and_kmc_2.1489067335.txt.gz · Last modified: 2020/08/21 10:15 (external edit)