sponge.colvar.BatchedPosition

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class sponge.colvar.BatchedPosition(coordinate: Union[Tensor, Parameter, ndarray], keep_in_box: bool = False, dimension: int = 3, name: str = 'position')[source]

Virtual atom(s) in fixed position(s) with batched coordinate

Parameters

  • coordinate (Tensor) – Tensor of shape (B, a_1, a_2, …, a_n, D). Data type is float. Position coordinate(s) of virtual atom(s).

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

  • dimension (int) – Space dimension of system. Default: 3

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

Supported Platforms:

Ascend GPU