espaloma.mm.angle.harmonic_angle

espaloma.mm.angle.harmonic_angle(x, k, eq)

Harmonic angle energy.

Parameters

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

• k (torch.Tensor, shape = (batch_size, 1)) – force constant

• eq (torch.Tensor, shape = (batch_size, 1)) – equilibrium angle

Returns

u – energy

Return type

torch.Tensor, shape = (batch_size, 1)