Calculating electrostatic interactions using the particle-particle particle-mesh method with nonperiodic long-range interactions

Journal of Physical Chemistry

Volumn 100, Issue 7, 1996, Pages 2581-2587

  Luty, Brock A ^a   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001490366     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9518623     Document Type: Article

References (29)

1. Berendsen, H. J. C. Electrostatic Interactions. In van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; Computer Simulation of Biomolecular Systems; ESCOM Science Publishers E.V.: Leiden, The Netherlands, 1993; Vol. 2, pp 161-181.
2. Ewald, P. Ann. Phys. 1921, 64, 253-287.
3. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1987.
4. Luty, B. A.; Davis, M. E.; Tironi, I. G.; van Gunsteren, W. F. Mol. Simulation 1994, 14, 11-20.
5. Luty, B. A.; Tironi, I. G.; van Gunsteren, W. F. J. Chem. Phys. 1995, 103, 3014-3021.
6. Hockney, R. W.; Eastwood, J. W. Computer Simulation using Particles; IOP Publishing Ltd.: Bristol, England, 1988.
7. McCammon, J. A.; Harvey, S. C. Dynamics of Proteins and Nucleic Acids; Cambridge University Press: Cambridge, U.K., 1987.
8. Berkowitz, M.; McCammon, J. A. Chem. Phys. Lett. 1982, 90, 215-217.
9. Brooks, C. L., III; Karplus, M. J. Chem. Phys. 1983, 79, 6312-6325.
10. Brünger, A.; Brooks, C. L., III; Karplus, M. Chem. Phys. Lett. 1984, 105, 495-500.
11. Belch, A. C.; Berkowitz, M. Chem. Phys. Lett. 1985, 113, 278-282.
12. Friedman, H. L. Mol. Phys. 1975, 29, 1533-1543.
13. Wallqvist, A. Mol. Simulation 1993, 10, 13-17.
14. Alper, H. E.; Levy, R. M. J. Chem. Phys. 1993, 99, 9847-9852.
15. Juffer, A. H. On the Modelling of Solvent Mean Force Potentials. Ph.D. Thesis, University of Groningen, The Netherlands, 1993.
16. Adams, D. J. Chem. Phys. Lett. 1979, 62, 329-332.
17. Smith, P. E.; van Gunsteren, W. F. Methods for the evaluation of long range electrostatic forces in computer simulations of molecular systems. In van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; Computer Simulation of Biomolecular Systems; ESCOM Science Publishers B.V.: Leiden, The Netherlands, 1993; Vol. 2, pp 182-212.
18. Tironi, I. G.; Sperb, R.; Smith, P. E.; van Gunsteren, W. F. J. Chem. Phys. 1995, 102, 5451-5459.
19. Davis, M. E.; McCammon, J. A. Chem. Rev. 1990, 90, 509-521.
20. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
21. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981; pp 331-342.
22. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
23. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690.
24. Engineering and Scientific Subroutine Library Version 2, Guide and Reference, 1994.
25. Berweger, C. D. Personal communication.
26. Valleau, J. P.; Gardner, A. A. J. Chem. Phys. 1987, 86, 4162-4170.
27. Lee, C. Y.; McCammon, J. A.; Rossky, P. J. J. Chem. Phys. 1984, 80, 4448-4455.
28. Bader, J. S.; Chandler, D. J. Phys. Chem. 1992, 96, 6423-6427.
29. van Gunsteren, W. F.; Berendsen, H. J. C. Groningen Molecular Simulation (GROMOS) Manual; Biomos: Groningen, The Netherlands, 1987.