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exercises:2016_summer_school:geometry_and_cell_optimization

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exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:18] – ibethuneexercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:20] – ibethune
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 where the template input ''template.inp'' is this geometry optimization using the classical forcefield FIST module of CP2K. where the template input ''template.inp'' is this geometry optimization using the classical forcefield FIST module of CP2K.
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 +You will also need to initial geometry file ''NaCl.pdb'' which can be found in ''cp2k/tests/Fist/sample_pdb/NaCl.pdb''
  
 <code> <code>
exercises/2016_summer_school/geometry_and_cell_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1