A Performance Analysis of Appel's Algorithm for Performing Pairwise Calculations in a Many Particle System |
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| Authors: | MS Hingst AT Phillips |
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| Institution: | (1) Computer Science Department, United States Naval Academy, Annapolis, MD, 21402 |
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| Abstract: | Appel's algorithm for efficiently performing pairwise potential energy calculations is analyzed with regard to both computing time required and error incurred. Four factors are identified which determine the practical value of Appel's method: the total number of particles in the system, the tolerance for error in the calculations, the complexity of the pairwise energy calculation, and the spacial distribution of the particles. |
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| Keywords: | Appel's algorithm potential functions molecular conformation |
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