Abstract
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.
Original language | English (US) |
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Pages (from-to) | 5971-5983 |
Number of pages | 13 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 14 |
DOIs | |
State | Published - Apr 8 2002 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry