Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods

Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods

Abstract: In this paper, we report a detailed comparison between the popularly used cutoff and Particle Mesh Ewald (PME) methods in terms of the time complexity and the energy convergence of the long-range electrostatic and van der Waals interaction calculations. For the comparison, we performed var...

Full description

Bibliographic Details
Main Authors: Chang-Guo Zhang, Jaroslav KoÄÂa, Radka Svobodová Vařeková
Format: Article
Language:English
Published: MDPI AG 2004-04-01
Series:International Journal of Molecular Sciences
Subjects:
Van der Waals energy
electrostatic energy
convergence of energy
PME
cutoff method
Online Access:http://www.mdpi.com/1422-0067/5/4/154/

Internet

http://www.mdpi.com/1422-0067/5/4/154/

Similar Items