CP2K Open Source Molecular Dynamics

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exercises:2017_ethz_mmm:mc_and_kmc_2

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exercises:2017_ethz_mmm:mc_and_kmc_2 [2017/03/09 15:07] – dpasseroneexercises:2017_ethz_mmm:mc_and_kmc_2 [2017/03/09 15:54] – dpasserone
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 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
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 binding barrier binding barrier
 </code> </code>
 +
 </note> </note>
 <note warning> <note warning>
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 <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
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 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?
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 <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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1