espaloma.mm.bond.harmonic_bond

espaloma.mm.bond.harmonic_bond(x, k, eq)

Harmonic bond energy.

Parameters

• x (torch.Tensor, shape = (batch_size, 1)) – bond length

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

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

Returns

u – energy

Return type

torch.Tensor, shape = (batch_size, 1)