Module functions 

Auto-generated module

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Functions

compute_all_coulomb_forces

Compute Coulomb forces for all particle pairs within cutoff.

compute_all_lj_forces

Compute Lennard-Jones forces for all particle pairs within cutoff.

compute_angle_forces

Compute harmonic angle forces (CPU mock).

compute_bond_forces

Compute harmonic bond forces and accumulate into a force buffer.

compute_coulomb_force

Compute Coulomb force between two charged particles.

compute_coulomb_forces_neighborlist

Compute Coulomb forces using a neighbor list.

compute_lj_force

Compute the Lennard-Jones potential energy and scalar force magnitude at separation r.

compute_lj_forces_neighborlist

Compute LJ forces using a neighbor list.

compute_lj_shifted_energy

Compute shifted LJ energy at distance r with cutoff rc.

compute_virial_stress_tensor

Compute the full virial stress tensor from positions using LJ potential.

ewald_self_energy

Self-energy correction for Ewald summation.

kinetic_temperature

Compute instantaneous kinetic temperature from particle velocities and masses.

pppm_mesh_energy_estimate

Estimate PPPM mesh contribution to long-range energy from a charge mesh.

temperature_scale

Rescale all velocities to match the target temperature.