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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 21:20] – ibethuneexercises:2016_summer_school:geometry_and_cell_optimization [2016/08/22 21:29] – ibethune
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 </code> </code>
  
-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.  You will also need to initial geometry file ''NaCl.pdb''.
- +
-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