J. W. Perram, H. G. Petersen, and S. W. de Leeuw. An algorithm for the simulation of condensed matter which growsasthe power of the number of particles. Mol. Phys., 65:875--893, 1988.  Home/Search   Document Not in Database   Summary   Related Articles   Check

....j=1 l=1 q j k q j l erf( j x j k j l j) j x j k j l j Intra molecular self energy (24) 4 0 q Point self energy 8 0 V Charged system term Here, is the splitting parameter of the real and reciprocal part. For an optimal the Ewald summation scales as O(N 2 ) [34, 36, 89] in Eq. 26) is the inverse daggered summation. The intra molecular self term corrects interactions on the same molecule, which are implicitly included in the reciprocal space term, but are not required in the exclusion model. Self interactions are canceled out by the self point term. The ....

J. W. Perram, H. G. Petersen, and S. W. de Leeuw. An algorithm for the simulation of condensed matter which grows as the 2 power of the number of particles. Mol. Phys., 65:875--893, 1988.

....OF THE EWALD SUM David Fincham, SERC Daresbury laboratory and Keele University Introduction It is part of the folk law of simulation that the execution time for the Ewald sum scales with N , the number of ions, as N 3 2 . This result has appeared in print in various forms, e. g [1]. However, in view of a recent paper [2] which claims it is order N , I thought it worthwhile to go over the argument here, and bring out some points of practical importance. We will consider a cubic simulation box of side L containing N particles. As we move to larger systems we of course keep ....

J.W. Perram, H.G. Petersen and S.W. de Leeuw, "An algorithm for the simulation of condensed matter which grows as the 3/2 power of the number of particles", Molec. Phys. 65 (1988) 875-893.

....used method for computing electrostatic potential due to an infinite lattice of repeated unit cells [7] Various algorithms have been developed to compute the Ewald sum. The first to do better than O(n 2 ) where n is the number of particles in the unit cell, was the O(n 3 2 ) algorithm of [13]. Since then, improved O(n log n) algorithms have been developed [3, 17] Much work has been done on the so called N body problem of computing the forces within only the unit cell. Early work dealt with small systems where a brute force O(n 2 ) all pairs computation was sufficient. However, as ....

.... A large amount of work has been done on the N body problem, culminating in the O(n) Fast Multipole Algorithm [8] Both the FMA and Ewald sum were coupled together in [15] where the FMA was used to compute the forces within the unit cell and 26 surrounding cells, and the O(n 3 2 ) algorithm of [13] computed the forces due to the rest of the infinite lattice. The Ewald sum is increasingly being used in the biochemical community for solvent simulation [1, 14] especially as truncation of the long range electrostatic contributions has been shown to cause problems [11, 16, 18] One difficulty ....

J. W. Perram, H. G. Petersen, and S. W. D. Leeuw. An algorithm for the simulation of condensed matter which grows as the 3 2 power of the number of particles. Mol. Phys., 65:875-- 893, 1988.

....phase behavior of the system. The Ewald Sum technique is the most widely used method for computing electrostatic potential due to an infinite lattice of repeated unit cells [9] Various algorithms have been developed to compute the Ewald sum. The fastest exact algorithm runs in O(n 3 2 ) time [14], where n is the number of particles in the unit cell. The fastest algorithm to date runs in O(n log n) time [7] but has a cutoff in the real space sum which contributes some error. It should be noted, that the so called N body problem of computing the forces within the unit cell itself must be ....

.... amount of work has been done on the N body problem, culminating in the O(n) Fast Multipole Algorithm [10] Both the FMA and Ewald algorithms were coupled together in [17] where they use the FMA to compute the forces within the unit cell and 26 surrounding cells, and the O(n 3 2 ) algorithm of [14] to compute the forces due to the rest of the infinite lattice. The Ewald Sum is increasingly being used in the biochemical community for solvent simulation, especially as truncation of the long range electrostatic contributions has been shown to cause problems [11, 18] Some examples of molecular ....

J. W. Perram, H. G. Petersen, and S. W. De Leeuw. An algorithm for the simulation of condensed matter which grows as the 3 2 power of the number of particles. Molecular Physics, 65:875--893, 1988.

....phase behavior of the system. The Ewald Sum technique is the most widely used method for computing electrostatic potential due to an infinite lattice of repeated unit cells [9] Various algorithms have been developed to compute the Ewald sum. The fastest exact algorithm runs in O(n 3 2 ) time [14], where n is the number of particles in the unit cell. The fastest algorithm to date runs in O(n log n) time [7] but has a cuto# in the real space sum which contributes some error. It should be noted, that the so called N body problem of computing the forces within the unit cell itself must be ....

.... amount of work has been done on the N body problem, culminating in the O(n) Fast Multipole Algorithm [10] Both the FMA and Ewald algorithms were coupled together in [17] where they use the FMA to compute the forces within the unit cell and 26 surrounding cells, and the O(n 3 2 ) algorithm of [14] to compute the forces due to the rest of the infinite lattice. The Ewald Sum is increasingly being used in the biochemical community for solvent simulation, especially as truncation of the long range electrostatic contributions has been shown to cause problems [11, 18] Some examples of molecular ....

J. W. Perram, H. G. Petersen, and S. W. De Leeuw. An algorithm for the simulation of condensed matter which grows as the 3 2 power of the number of particles. Molecular Physics, 65:875--893, 1988.

....for computing electrostatic potential due to an infinite lattice of repeated unit cells [7] Various algorithms have been developed to compute the Ewald sum. The first to do so in better than O(n 2 ) time, where n is the number of particles in the unit cell, was the O(n 3 2 ) algorithm of [15]. Since then, improved O(n log n) algorithms have been developed [3, 13, 21] The Ewald sum is increasingly being used in the biochemical community for solvent simulation [1, 16] especially as truncation of the long range electrostatic contributions has been shown to cause problems [11, 18, 22] ....

J. W. Perram, H. G. Petersen, and S. W. De Leeuw. An algorithm for the simulation of condensed matter which grows as the 3 2 power of the number of particles. Mol. Phys., 65:875-- 893, 1988.

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J. W. Perram, H. G. Petersen, and S. W. de Leeuw. An algorithm for the simulation of condensed matter which growsasthe power of the number of particles. Mol. Phys., 65:875--893, 1988.

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J. W. Perram, H. G. Petersen, and S. W. de Leeuw. An algorithm for the simulation of condensed matter which grows as the power of the number of particles. Mol. Phys., 65:875--893, 1988.

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