espaloma.mm.nonbonded.lj_12_6

espaloma.mm.nonbonded.lj_12_6(x, sigma, epsilon)[source]

Lennard-Jones 12-6.

Parameters
  • x (torch.Tensor, shape=(batch_size, 1) or (batch_size, batch_size, 1))

  • sigma (torch.Tensor, shape=(batch_size, 1) or (batch_size, batch_size, 1))

  • epsilon (torch.Tensor,) – shape=(batch_size, 1) or (batch_size, batch_size, 1)

Returns

u

Return type

torch.Tensor, shape=(batch_size, 1) or (batch_size, batch_size, 1)