sponge.core.SimulationCell

class sponge.core.SimulationCell(system: Molecule, potential: PotentialCell, bias: Bias = None, cutoff: float = None, neighbour_list: NeighbourList = None, wrapper: EnergyWrapper = None)

用于仿真的单元，等同于 sponge.core.WithEnergyCell。

说明

此单元将在未来的版本中被移除，请改用 sponge.core.WithEnergyCell。

参数：

• system (sponge.system.Molecule) - 仿真系统。

• potential (sponge.potential.PotentialCell) - 势能函数单元。

• bias (sponge.potential.Bias, 可选) - 偏置势能函数单元。默认值： None。

• cutoff (float, 可选) - 邻居列表的截断距离。如果未指定，则将使用势能的截断值。默认值： None。

• neighbour_list (sponge.partition.NeighbourList, 可选) - 邻居列表。默认值： None。

• wrapper (sponge.sampling.wrapper.EnergyWrapper, 可选) - 网络用于包装和处理势能及偏置。默认值： None。

支持平台：

Ascend GPU

样例：

>>> # You can find case2.pdb file under MindSPONGE/tutorials/basic/case2.pdb
>>> from sponge import Protein
>>> from sponge.potential.forcefield import ForceField
>>> from sponge.partition import NeighbourList
>>> from sponge.core.simulation import SimulationCell
>>> system = Protein(pdb='case2.pdb', rebuild_hydrogen=True)
>>> potential = ForceField(system, 'AMBER.FF99SB')
>>> neighbour_list = NeighbourList(system, cutoff=None, cast_fp16=True)
>>> simulation_cell = SimulationCell(
...     system=system,
...     potential=potential,
...     neighbour_list=neighbour_list,
... )