espaloma.mm.bond.harmonic_bond

espaloma.mm.bond.harmonic_bond(x, k, eq)[source]

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)