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@article{Meineke05, |
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Author = {M.~A. Meineke and C.~F. {Vardeman II} and T. Lin and C.~J. Fennell and J.~D. Gezelter}, |
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Date-Added = {2014-02-14 19:21:43 +0000}, |
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Date-Modified = {2014-02-14 19:21:43 +0000}, |
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Journal = {J. Comp. Chem.}, |
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Pages = {252-271}, |
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Title = {$\mbox{OOPSE: A}$n Open Source Object-Oriented Parallel Simulation Engine for Molecular Dynamics}, |
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Volume = 26, |
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Year = 2005} |
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@article{Fennell:2006zl, |
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Abstract = {We investigate pairwise electrostatic interaction methods and show that there are viable computationally efficient (O(N)) alternatives to the Ewald summation for typical modern molecular simulations. These methods are extended from the damped and cutoff-neutralized Coulombic sum originally proposed by Wolf [J. Chem. Phys. 110, 8255 (1999)]. One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle-mesh Ewald summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations. (c) 2006 American Institute of Physics.}, |
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Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA}, |
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Author = {Fennell, Christopher~J. and Gezelter, J.~Daniel}, |
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Date = {JUN 21 2006}, |
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Date-Added = {2014-02-14 19:21:36 +0000}, |
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Date-Modified = {2014-02-14 19:21:36 +0000}, |
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Doi = {ARTN 234104}, |
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Journal = jcp, |
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Publisher = {AMER INST PHYSICS}, |
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Timescited = {15}, |
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Title = {Is the {E}wald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
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Volume = {124}, |
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Year = {2006}, |
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Bdsk-Url-1 = {http://dx.doi.org/234104}} |
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@article{PhysRevLett.111.227801, |
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Author = {Whitmer, Jonathan K. and Wang, Xiaoguang and Mondiot, Frederic and Miller, Daniel S. and Abbott, Nicholas L. and de Pablo, Juan J.}, |
