espaloma.mm.torsion.periodic_torsion

espaloma.mm.torsion.periodic_torsion(x, k, periodicity=[1, 2, 3, 4, 5, 6], phases=[0.0, 0.0, 0.0, 0.0, 0.0, 0.0])

Periodic torsion potential

Parameters

• x (torch.Tensor, shape = (batch_size, 1)) – Dihedral value.

• k (torch.Tensor, shape = (batch_size, n_phases)) – Force constants.

• periodicity (torch.Tensor, shape = (batch_size, n_phases)) – Periodicities

• phases (torch.Tensor, shape = (batch_size, n_phases)) – Phase offsets

Returns

u – Energy.

Return type

torch.Tensor, shape = (batch_size, 1)