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Fast Ewald sums for general van der Waals potentials
Author(s) -
Chen ZhuoMin,
Çağin Tahir,
Goddard William A.
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199708)18:11<1365::aid-jcc4>3.0.co;2-j
Subject(s) - van der waals force , van der waals surface , physics , statistical physics , computational chemistry , van der waals radius , chemistry , quantum mechanics , molecule
This work considers ways to increase calculation speed for Ewaldcrystal summations in cases where standard combination rules do not apply.This also increases speed of free‐energy perturbation theorycalculations. © 1997 by John Wiley & Sons, Inc. JComput Chem 18 : 1365–1370, 1997