sponge.colvar.AllAtoms

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class sponge.colvar.AllAtoms(system=None, num_atoms: int = None, keep_in_box: bool = False, dimension: int = 3, name: str = 'all_atoms')[source]

All atoms of the simulation system.

Parameters

  • system (Molecule) – Simulation system. Default: None.

  • num_atoms (int) – Number of atoms. The number of atoms must be given when system is None. Default: None.

  • keep_in_box (bool) – Whether to displace the coordinate in PBC box. Default: False.

  • dimension (int) – Spatial dimension of the simulation system. Default: 3

  • name (str) – Name of the Colvar. Default: 'all_atoms'

Supported Platforms:

Ascend GPU