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Atom fixture function

Posted in CategoryMaterials Square
  • 1 month ago

    Hi, 

    Is there any easy way to fix certain selected atoms for DFT and MD simulations in MATSQ? 

    If not, is there any plan to do it? 

    For example, selecting atoms and type "f", and then atoms to be fixed are marked. 

    With this function, certain atoms can be easily fixed in the relaxations in LAMMPS or QE computing, and the structure input files can be downloaded with the setting of fixture.

     

    Thanks,

     

    Heechae Choi

     

  • M
    Materials Square 1 month ago

    Hello :) You can fix the atoms in MatSQ.

     

    1. Quantum Espresso

    -Change the scripting option to 'General', you can see the 'Atom info'. Click checkbox to fix atom.

     

    2. LAMMPS

    -Go to 'AtomGroup' tab and make atom group. And select 'Force' at the 'Group info', set force as 0.

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