pyqmmm.qm.traj_atom_filter¶
Generate a new trajectory with only selected atoms.
Functions
Takes an xyz trajectory and a PDB template file. |
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Request the atoms to remove. |
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Removes an atom and creates a new xyz. |
Generate a new trajectory with only selected atoms.
Functions
Takes an xyz trajectory and a PDB template file. |
|
Request the atoms to remove. |
|
|
Removes an atom and creates a new xyz. |