espaloma.mm.nonbonded.coulomb

espaloma.mm.nonbonded.coulomb(x, q, k_e=1.0000000000021998)

Columb interaction without cutoff.

Parameters

• x (torch.Tensor, shape=`(batch_size, 1)` or (batch_size, batch_size, 1)) – Distance between atoms.

• q (torch.Tensor,) – shape=(batch_size, 1) or `(batch_size, batch_size, 1) Product of charge.

Returns

torch.Tensor – Coulomb energy.

Return type

shape=(batch_size, 1) or (batch_size, batch_size, 1)

Notes

This computes half Coulomb energy to count for the duplication in onefour

and nonbonded enumerations.