lennard_jones_pair_force¶
- torch_sim.models.lennard_jones.lennard_jones_pair_force(dr, sigma=DEFAULT_SIGMA, epsilon=DEFAULT_EPSILON)[source]¶
Calculate pairwise Lennard-Jones forces between particles.
Implements the force derived from the 12-6 Lennard-Jones potential. The force is repulsive at short range and attractive at long range, with a zero-crossing at r=sigma.
The functional form is: F(r) = 24*epsilon/r * [(2*sigma^12/r^12) - (sigma^6/r^6)]
This is the negative gradient of the Lennard-Jones potential energy.
- Parameters:
dr (Tensor) – Pairwise distances between particles. Shape: [n, m].
sigma (Tensor) – Distance at which force changes from repulsive to attractive. Either a scalar float or tensor of shape [n, m] for particle-specific interaction distances.
epsilon (Tensor) – Energy scale of the interaction. Either a scalar float or tensor of shape [n, m] for pair-specific interaction strengths.
- Returns:
- Pairwise Lennard-Jones forces between particles. Shape: [n, m].
Each element [i,j] represents the force magnitude between particles i and j. Positive values indicate repulsion, negative values indicate attraction.
- Return type: