Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions

Abstract

An algorithm for fast calculation of the Coulombic forces and energies of point particles with free boundary conditions is proposed. Its calculation time scales as N log N for N particles. This novel method has lower crossover point with the full O(N^2) direct summation than the Fast Multipole Method. The forces obtained by our algorithm are analytical derivatives of the energy which guarantees energy conservation during a molecular dynamics simulation. Our algorithm is very simple. An MPI parallelised version of the code can be downloaded under the GNU General Public License from the website of our group.

19 pages, 11 figures, submitted to: Journal of Chemical Physics

References in corpus (7)

• How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines
• Molecular Dynamics Simulations of Lipid Bilayers: Major Artifacts due to Truncating Electrostatic Interactions
• Comments on PPPM, FMM, and the Ewald Method for Large Periodic Coulombic Systems
• Efficient solution of Poisson's equation with free boundary conditions
• Improved neighbor list algorithm in molecular simulations using cell decomposition and data sorting method
• A New Parallel P3M Code for Very Large-Scale Cosmological Simulations
• A Parallel Adaptive P3M code with Hierarchical Particle Reordering

Cited by in corpus (5)

• Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems
• FLAME: a library of atomistic modeling environments
• Fast and flexible long-range models for atomistic machine learning
• A Particle-Particle, Particle-Density (P3D) algorithm for the calculation of electrostatic interactions of particles with slab-like geometry
• Highly accurate and efficient algorithm for electrostatic interaction of charged particles confined by metallic parallel plates