CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_uzh_molsim:h2o_diff

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercise:mm_uzh:h2o_diff [2014/05/13 11:54] – talirzexercise:mm_uzh:h2o_diff [2014/05/16 12:47] – talirz
Line 20: Line 20:
   - We want to simulate diffusion at room temperature. Why aren't we using the $NVT$ ensemble? //Hint:// Think about how thermostats work.   - We want to simulate diffusion at room temperature. Why aren't we using the $NVT$ ensemble? //Hint:// Think about how thermostats work.
   - Use the provided script ''./get_t_sigma file.ener'' to calculate the standard deviation of the temperature for your simulation as well as for the provided simulations of larger cells containing 64, 128 and 256 water molecules.   - Use the provided script ''./get_t_sigma file.ener'' to calculate the standard deviation of the temperature for your simulation as well as for the provided simulations of larger cells containing 64, 128 and 256 water molecules.
-  - How are temperature fluctuations expected to depend on system size? Use gnuplot's fitting functionality to check whether they follow the corresponding law. (2P)+  - How are temperature fluctuations expected to depend on system size? Use gnuplot's fitting functionality to check whether they follow the corresponding law. //Hint:// See e.g. [[http://books.google.ch/books?id=5qTzldS9ROIC|"Understanding Molecular Simulations"]] by Frenkel and Smit, sections 4.1 and 6.2. (2P)
 </note> </note>
  
exercises/2014_uzh_molsim/h2o_diff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1