Optimal charge-shaping functions for the particle-particle-particle-mesh (P3M) method for computing electrostatic interactions in molecular simulations

Journal of Chemical Physics

Volumn 113, Issue 23, 2000, Pages 10464-10476

  Hünenberger, Philippe H ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; ELECTROSTATICS; FUNCTIONS; MATHEMATICAL MODELS; POLYNOMIALS;

CHARGE-SHAPING FUNCTIONS; PARTICLE-PARTICLE-PARTICLE MESH METHOD;

MOLECULAR DYNAMICS;

EID: 0038080491     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1324713     Document Type: Article

References (21)

1. P. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
2. R. W. Hockney and J. W. Eastwood, Computer Simulation Using Particles (Institute of Physics, Bristol, 1981).
3. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
4. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee. and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
5. B. A. Luty and W. F. van Gunsteren, J. Phys. Chem. 100, 2581 (1996).
6. P. E. Smith and B. M. Pettitt, J. Chem. Phys. 105, 4289 (1996).
7. P. E. Smith, H. D. Blatt, and B. M. Pettitt, J. Phys. Chem. B 101, 3886 (1997).
8. P. H. Hünenberger and J. A. McCammon, J. Chem. Phys. 110, 1856 (1999).
9. P. H. Hünenberger and J. A. McCammon, Biophys. Chem. 78, 69 (1999).
10. P. H. Hünenberger, in Simulation and Theory of Electrostatic Interactions in Solution: Computational Chemistry, Biophysics, and Aqueous Solution, edited by G. Hummer and L. R. Pratt (American Institute of Physics, New York, 1999), pp. 17-83.
11. W. Weber, P. H. Hünenberger, and J. A. McCammon, J. Phys. Chem. B 104, 3668 (2000).
12. J. Kolafa and J. W. Perram, Mol. Simul. 9, 351 (1992).
13. H. G. Petersen, J. Chem. Phys. 103, 3668 (1995).
14. M. Deserno and C. Holm, J. Chem. Phys. 109, 7678 (1998).
15. M. Deserno and C. Holm, J. Chem. Phys. 109, 7694 (1998).
16. H. J. C. Berendsen, in Computer Simulation of Biomolecular Systems, Theoretical and Experimental Applications, edited by W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson (ESCOM Science, B.V., Leiden, The Netherlands, 1993), Vol. II, pp. 161-181.
17. B. R. A. Nijboer and T. W. Ruijgrok, J. Stat. Phys. 53, 361 (1988).
18. E. Wigner, Trans. Faraday Soc. 34, 678 (1938).
19. B. U. Felderhof, Physica A 130, 34 (1985).
20. E. L. Pollock and J. Glosli, Comput. Phys. Commun. 95, 93 (1996).
21. S. Wolfram, The Mathematica Book, 3rd ed. (Wolfram Media, Champaign, IL, 1996).