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exercises:2014_ethz_mmm:monte_carlo_ice

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exercise:monte_carlo_ice [2014/05/23 14:09] – [Main Input-File (run this)] oschuettexercise:monte_carlo_ice [2014/05/23 15:46] – oschuett
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 ====== Properties of Ice from Monte Carlo Simulations ====== ====== Properties of Ice from Monte Carlo Simulations ======
 +<note important>
 +  - Add the line ''PRINT_COORDS .FALSE.'' in the ''TMC'' section. It disables the output of the coordinate trajectory and thus avoids the files-size problem.
 +  - Add the line ''RND_DETERMINISTIC 42'' to the ''TMC'' section to choose a random number seed. You have to replace ''42'' with different values to obtain different samplings.
 +</note>
 +
 In this exercise we will use Monte Carlo sampling to calculate the [[wp>Relative_permittivity|dielectric constant]] and the [[wp>Thermal_expansion#Coefficient_of_thermal_expansion| thermal expansion coefficient]] of the disordered hexagonal phase (Ih) of water ice. In order to speed up the calculation we are going to use the simple SPC/E water model. For more information see: [[doi>10.1063/1.1568337]]. A DFT-version of the calculation can be found here: [[doi>10.1021/jp4103355]]. In this exercise we will use Monte Carlo sampling to calculate the [[wp>Relative_permittivity|dielectric constant]] and the [[wp>Thermal_expansion#Coefficient_of_thermal_expansion| thermal expansion coefficient]] of the disordered hexagonal phase (Ih) of water ice. In order to speed up the calculation we are going to use the simple SPC/E water model. For more information see: [[doi>10.1063/1.1568337]]. A DFT-version of the calculation can be found here: [[doi>10.1021/jp4103355]].
  
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 &MOTION &MOTION
   &TMC   &TMC
 +      RND_DETERMINISTIC 42 !<=== Change this number to obtain different samplings
 +      PRINT_COORDS .FALSE. !this avoids the 'file size exceeded' problem
       GROUP_CC_SIZE 0       GROUP_CC_SIZE 0
       NUM_MC_ELEM 100000       NUM_MC_ELEM 100000
exercises/2014_ethz_mmm/monte_carlo_ice.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1