Electrostatics#
Examples demonstrating GPU-accelerated computation of long-range electrostatic interactions in periodic systems using Coulomb, Ewald summation, and Particle Mesh Ewald (PME).
These examples show how to:
Compute direct Coulomb interactions (damped and undamped)
Use Ewald summation for periodic systems with automatic parameter estimation
Apply Particle Mesh Ewald (PME) for O(N log N) scaling
Work with neighbor list and neighbor matrix formats
Perform batch evaluation for multiple systems
Leverage autograd for computing forces and gradients
Particle Mesh Ewald (PME) for Long-Range Electrostatics
Particle Mesh Ewald (PME) for Long-Range Electrostatics