espaloma.mm.functional.lj

espaloma.mm.functional.lj(x, epsilon, sigma, order=[12, 6], coefficients=[1.0, 1.0], switch=1.8897261246257702)

Lennard-Jones term.

Notes

..math:: E = epsilon ((sigma / r) ^ {12} - (sigma / r) ^ 6)

Parameters

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

• epsilon (torch.Tensor, shape=(batch_size, len(order)))

• sigma (torch.Tensor, shape=(batch_size, len(order)))

• order (int or List of int)

• coefficients (torch.tensor or list)

• switch (unitless switch width (distance))

Returns

u

Return type

torch.Tensor, shape=(batch_size, 1)