An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.
REFERENCES
1.
S. W.
De Leeuw
, J. W.
Perram
, and E. R.
Smith
, Proc. R. Soc. London, Ser. A
373
, 27
(1980
).2.
3.
M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University, New York, 1987).
4.
5.
6.
7.
B.
Cichocki
, B. U.
Felderhof
, and K.
Hinsen
, Phys. Rev. A
39
, 5350
(1989
).8.
H. Berendsen, in Molecular Dynamics and Protein Structure, edited by J. Hermans (Polycrystal Book Service, Western Springs, Illinois, 1985).
9.
R. W. Hockney and J. W. Eastwood, Computer Simulation Using Particles (McGraw-Hill, New York, 1981).
10.
B.
Brooks
, R.
Bruccoleri
, B.
Olafsen
, D.
States
, S.
Swaminathan
, and M.
Karplus
, J. Comput. Chem.
4
, 187
(1983
).11.
12.
13.
J. A.
Board
, Jr., J. W.
Causey
, J. F.
Leathrum
, Jr., A.
Windemuth
, and K.
Schulten
, Chem. Phys. Lett.
198
, 89
(1992
).14.
H.-Q.
Ding
, N.
Karasawa
, and W. A.
Goddard
III, J. Chem. Phys.
97
, 4309
(1992
).15.
16.
P. Henrici, Essentials of Numerical Analysis (Wiley, New York, 1982).
17.
M. Kendall and A. Stuart, The Advanced Theory of Statistics, Vol. 4, 4th ed. (MacMillan, New York, 1977).
18.
C.
Foley
, L.
Pedersen
, P.
Charifson
, T.
Darden
, W.
Wittinghofer
, E.
Pai
, and M.
Anderson
, Biochemistry
31
, 4951
(1992
).19.
20.
S.
Weiner
, P.
Kollman
, D.
Nguyen
, and D.
Case
, J. Comput. Chem.
7
, 230
(1986
).21.
H. R.
Drew
, R. M.
Wing
, T.
Takano
, C.
Broka
, S.
Tanaka
, K.
Itakura
, and R. E.
Dickerson
, Proc. Natl. Acad. Sci. USA
78
, 2179
(1981
).22.
A.
Wlodawer
, M.
Miller
, M.
Jaskolski
, B. K.
Sathyanarayana
, E.
Baldwin
, I. T.
Weber
, L. M.
Selk
, L.
Clawson
, J.
Schneider
, and S. B. H.
Kent
, Science
245
, 616
(1989
).23.
E. F.
Pai
, U.
Krengel
, G. A.
Petsko
, R. S.
Goody
, W.
Kabsch
, and A.
Wittinghofer
, EMBO J.
9
, 2351
(1990
).
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