Efficient and versatile multiple-time step/particle-mesh-Ewald protocols were developed based on a smooth switch function to regulate direct and reciprocal-space Ewald term so that the fast component in the reciprocal term is removed. This approach yields improved stability for the medium force, and thus large outer time steps can be used. This stability is demonstrated via long simulations.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry