pyqmmm.qm.traj_atom_swapper¶
Swap any two atoms in an xyz.
Functions
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Swap two atoms in the xyz file. |
|
Swap two atoms in a spin file. |
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Write the lines from the scan with the switched atoms. |
Swap any two atoms in an xyz.
Functions
|
Swap two atoms in the xyz file. |
|
Swap two atoms in a spin file. |
|
Write the lines from the scan with the switched atoms. |