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Fast Ewald sums for general van der Waals potentials |
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| Authors: | Zhuo-Min Chen,Tahir Ç ağ in,William A. Goddard |
| Abstract: | This work considers ways to increase calculation speed for Ewald crystal summations in cases where standard combination rules do not apply. This also increases speed of free-energy perturbation theory calculations. © 1997 by John Wiley & Sons, Inc. J Comput Chem 18 : 1365–1370, 1997 |
| Keywords: | Ewald van der Wares Coulomb periodic summary conditions |