Bibliographic Details
| Title: |
A particle–particle particle-multigrid method for long-range interactions in molecular simulations |
| Authors: |
Sutmann, Godehard g.sutmann@fz-juelich.de, Steffen, Bernhard1 |
| Source: |
Computer Physics Communications. Jul2005, Vol. 169 Issue 1-3, p343-346. 4p. |
| Subjects: |
Molecular dynamics, Boundary value problems, Particles (Nuclear physics), Poisson's equation |
| Abstract: |
Abstract: A fast method of order is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle–particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
