CP2K Open Source Molecular Dynamics

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exercises:2018_uzh_acpc2:mol_sol

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exercises:2018_uzh_acpc2:mol_sol [2018/05/08 11:13] – [Ramachandran plot] jglanexercises:2018_uzh_acpc2:mol_sol [2018/05/08 11:14] – [Water] jglan
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 We have prepared a CP2K input file ''water.inp'' for running a MD simulation of liquid water using the force field from the first exercise (parametrized by [[https://aip.scitation.org/doi/pdf/10.1063/1.1884609|Praprotnik et al.]]). We have prepared a CP2K input file ''water.inp'' for running a MD simulation of liquid water using the force field from the first exercise (parametrized by [[https://aip.scitation.org/doi/pdf/10.1063/1.1884609|Praprotnik et al.]]).
-<note important>Download {{ water.zip |water.zip}}</note> +<note important>Download {{ water.zip |water.zip}} and extract it.</note> 
  
  
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   * Does IR or dielectric constant match the experimenal value? If not, why?   * Does IR or dielectric constant match the experimenal value? If not, why?
 </note> </note>
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 ===== Ramachandran plot ===== ===== Ramachandran plot =====
exercises/2018_uzh_acpc2/mol_sol.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1