multipole/multipole_2/references.bib

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%% http://bibdesk.sourceforge.net/


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@string{cpl = {Chem. Phys. Lett.}}

@string{jctc = {J. Chem. Theory Comput.}}

@string{jpcb = {J. Phys. Chem. B}}

@string{jpcc = {J. Phys. Chem. C}}

@string{mp = {Mol. Phys.}}

@string{jcp = {J. Chem. Phys.}}
@string{prl = {Phys. Rev. Lett.}}

@article{Perram88,
        Author = {J.~W. Perram and H.~G. Petersen and S.~W. {de Leeuw}},
        Date-Added = {2014-06-06 15:36:28 +0000},
        Date-Modified = {2014-06-06 15:36:28 +0000},
        Journal = mp,
        Pages = {875-893},
        Title = {An algorithm for the simulation of condensed matter that grows as the 3/2 power of the number of particles},
        Volume = {65},
        Year = {1988}}

@book{openmd,
        Author = {J. Daniel Gezelter and Madan Lamichhane and Joseph Michalka and Patrick Louden and Kelsey M. Stocker and Shenyu Kuang and James Marr and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
        Date-Added = {2014-06-06 15:16:05 +0000},
        Date-Modified = {2014-06-06 15:18:03 +0000},
        Publisher = {An open source molecular dynamics engine},
        Title = {OpenMD},
        Url = {http://openmd.org (accessed 11/13/2013)},
        Year = {version 2.2, {\tt http://openmd.org} (accessed 4/17/2014)},
        Bdsk-Url-1 = {http://openmd.org%20(accessed%2011/13/2013)}}

@article{Nagai01081960,
        Abstract = {The quadrupole array for the lowest energy of quadrupole interaction in crystals is obtained by generalizing Luttinger and Tisza's theory of dipole interaction. The theory is presented for the two kinds of problems: the simplest case of quadrupole pertaining to a doubly degenerate orbital eg and the other general cases both for the cubic crystals. In the former case, the quadrupole interaction is written in terms of fictitious spins, whence we can get the solution of lowest energy classically, serving to obtain some informations of the orbital ordering in compounds with Mn3+, Cu2+ and Cr2+. In the latter cases, the five components of the quadrupole are totally effective, leading to a rather complicated problem. The classical solution is, however, easily obtained, though somewhat complicated. The quadrupole array of lowest energy in face-centered cubic lattice proves to be realized in molecular crystals N2, N2O, CO2 and CO, which is accompanied with large quadrupole but without or with small dipole moment.},
        Author = {Nagai, Ojiro and Nakamura, Tuto},
        Date-Added = {2014-06-04 18:33:25 +0000},
        Date-Modified = {2014-06-04 18:33:25 +0000},
        Doi = {10.1143/PTP.24.432},
        Journal = {Progress of Theoretical Physics},
        Number = {2},
        Pages = {432-454},
        Title = {Quadrupole Interaction in Crystals},
        Url = {http://ptp.oxfordjournals.org/content/24/2/432.abstract},
        Volume = {24},
        Year = {1960},
        Bdsk-Url-1 = {http://ptp.oxfordjournals.org/content/24/2/432.abstract},
        Bdsk-Url-2 = {http://dx.doi.org/10.1143/PTP.24.432}}

@article{Nagai01091963,
        Author = {Nagai, Ojiro and Nakamura, Tuto},
        Date-Added = {2014-06-04 18:33:25 +0000},
        Date-Modified = {2014-06-04 18:33:25 +0000},
        Doi = {10.1143/PTP.30.412a},
        Journal = {Progress of Theoretical Physics},
        Number = {3},
        Pages = {412},
        Title = {Quadrupole Interaction in Crystals},
        Url = {http://ptp.oxfordjournals.org/content/30/3/412.1.short},
        Volume = {30},
        Year = {1963},
        Bdsk-Url-1 = {http://ptp.oxfordjournals.org/content/30/3/412.1.short},
        Bdsk-Url-2 = {http://dx.doi.org/10.1143/PTP.30.412a}}

@article{LT,
        Author = {Luttinger, J. M. and Tisza, L.},
        Date-Added = {2014-06-04 18:33:16 +0000},
        Date-Modified = {2014-06-04 18:33:16 +0000},
        Doi = {10.1103/PhysRev.70.954},
        Issue = {11-12},
        Journal = {Phys. Rev.},
        Month = {Dec},
        Pages = {954--964},
        Publisher = {American Physical Society},
        Title = {Theory of Dipole Interaction in Crystals},
        Url = {http://link.aps.org/doi/10.1103/PhysRev.70.954},
        Volume = {70},
        Year = {1946},
        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.70.954},
        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.70.954}}

@article{LT2,
        Author = {Luttinger, J. M. and Tisza, Laszo},
        Date-Added = {2014-06-04 18:33:16 +0000},
        Date-Modified = {2014-06-04 18:33:16 +0000},
        Doi = {10.1103/PhysRev.72.257},
        Issue = {3},
        Journal = {Phys. Rev.},
        Month = {Aug},
        Pages = {257--257},
        Publisher = {American Physical Society},
        Title = {Errata: Theory of Dipole Interaction in Crystals [Phys. Rev. 70, 954 (1946)]},
        Url = {http://link.aps.org/doi/10.1103/PhysRev.72.257},
        Volume = {72},
        Year = {1947},
        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.72.257},
        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.72.257}}

@article{Sauer,
        Author = {Sauer, J. A.},
        Date-Added = {2014-06-04 18:33:04 +0000},
        Date-Modified = {2014-06-04 18:33:04 +0000},
        Doi = {10.1103/PhysRev.57.142},
        Issue = {2},
        Journal = {Phys. Rev.},
        Pages = {142--146},
        Publisher = {American Physical Society},
        Title = {Magnetic Energy Constants of Dipolar Lattices},
        Url = {http://link.aps.org/doi/10.1103/PhysRev.57.142},
        Volume = {57},
        Year = {1940},
        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.57.142},
        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.57.142}}

@article{Chen:2004du,
        Abstract = {Structural and thermodynamic properties of ionic fluids are related to those of a simpler "mimic" system with short ranged intermolecular interactions in a spatially varying effective field by use of local molecular field (LMF) theory, already successfully applied to nonuniform simple fluids. By consistently using the LMF approximation to describe only the slowly varying part of the Coulomb interaction, which we view as arising from a rigid Gaussian charge distribution with an appropriately chosen width a, exceptionally accurate results can be found. In this paper we study a uniform system of charged hard spheres in a uniform neutralizing background, where these ideas can be presented in their simplest form. At low densities the LMF theory reduces to a generalized version of the Poisson-Boltzmann approximation, but the predicted structure factor satisfies the exact Stillinger-Lovett moment conditions, and with optimal choice of or the lowest order approximation remains accurate for much stronger couplings. At high density and strong couplings the pair correlation function in the uniform mimic system with short ranged interactions is very similar to that of the full ionic system. A simple analytic formula can then describe the difference in internal energy between the ionic system and the associated mimic system.},
        Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
        Author = {Chen, YG and Kaur, C and Weeks, JD},
        Date = {DEC 23 2004},
        Date-Added = {2014-06-04 15:12:54 +0000},
        Date-Modified = {2014-06-04 15:12:54 +0000},
        Doi = {DOI 10.1021/jp0469261},
        Journal = jpcb,
        Pages = {19874-19884},
        Publisher = {AMER CHEMICAL SOC},
        Timescited = {5},
        Title = {Connecting systems with short and long ranged interactions: Local molecular field theory for ionic fluids},
        Volume = {108},
        Year = {2004},
        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0469261}}

@article{Chen:2006ii,
        Abstract = {Strong, short-ranged positional correlations involving counterions can induce a net attractive force between negatively charged strands of DNA and lead to the formation of ion pairs in dilute ionic solutions. However, the long range of the Coulomb interactions impedes the development of a simple local picture. We address this general problem by mapping the properties of a nonuniform system with Coulomb interactions onto those of a simpler system with short-ranged intermolecular interactions in an effective external field that accounts for the averaged effects of appropriately chosen long-ranged and slowly varying components of the Coulomb interactions. The remaining short-ranged components combine with the other molecular core interactions and strongly affect pair correlations in dense or strongly coupled systems. We show that pair correlation functions in the effective short-ranged system closely resemble those in the uniform primitive model of ionic solutions and illustrate the formation of ion pairs and clusters at low densities. The theory accurately describes detailed features of the effective attraction between two equally charged walls at strong coupling and intermediate separations of the walls. Analytical results for the minimal coupling strength needed to get any attraction and for the separation at which the attractive force is a maximum are presented.},
        Address = {2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA},
        Author = {Chen, YG and Weeks, JD},
        Date = {MAY 16 2006},
        Date-Added = {2014-06-04 15:12:54 +0000},
        Date-Modified = {2014-06-04 15:12:54 +0000},
        Doi = {DOI 10.1073/pnas.0600282103},
        Journal = pnas,
        Keywords = {effective short-ranged model; ion pairing; mean field theory; Poission-Boltzmann},
        Pages = {7560-7565},
        Publisher = {NATL ACAD SCIENCES},
        Timescited = {4},
        Title = {Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions},
        Volume = {103},
        Year = {2006},
        Bdsk-Url-1 = {http://dx.doi.org/10.1073/pnas.0600282103}}

@article{Denesyuk:2008ez,
        Abstract = {We propose a simplified version of local molecular field (LMF) theory to treat Coulomb interactions in simulations of ionic fluids. LMF theory relies on splitting the Coulomb potential into a short-ranged part that combines with other short-ranged core interactions and is simulated explicitly. The averaged effects of the remaining long-ranged part are taken into account through a self-consistently determined effective external field. The theory contains an adjustable length parameter sigma that specifies the cutoff distance for the short-ranged interaction. This can be chosen to minimize the errors resulting from the mean-field treatment of the complementary long-ranged part. Here we suggest that in many cases an accurate approximation to the effective field can be obtained directly from the equilibrium charge density given by the Debye theory of screening, thus eliminating the need for a self-consistent treatment. In the limit sigma -> 0, this assumption reduces to the classical Debye approximation. We examine the numerical performance of this approximation for a simple model of a symmetric ionic mixture. Our results for thermodynamic and structural properties of uniform ionic mixtures agree well with similar results of Ewald simulations of the full ionic system. In addition, we have used the simplified theory in a grand-canonical simulation of a nonuniform ionic mixture where an ion has been fixed at the origin. Simulations using short-ranged truncations of the Coulomb interactions alone do not satisfy the exact condition of complete screening of the fixed ion, but this condition is recovered when the effective field is taken into account. We argue that this simplified approach can also be used in the simulations of more complex nonuniform systems. (c) 2008 American Institute of Physics.},
        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
        Author = {Denesyuk, Natalia A. and Weeks, John D.},
        Date = {MAR 28 2008},
        Date-Added = {2014-06-04 15:12:54 +0000},
        Date-Modified = {2014-06-04 15:12:54 +0000},
        eid = {124109},
        pages = {-},
        Journal = jcp,
        Publisher = {AMER INST PHYSICS},
        Timescited = {0},
        Title = {A new approach for efficient simulation of {C}oulomb interactions in ionic fluids},
        Volume = {128},
        Year = {2008},
        Bdsk-Url-1 = {http://dx.doi.org/124109}}

@article{Rodgers:2006nw,
        Abstract = {Effective attraction between like-charged walls mediated by counterions is studied using local molecular field (LMF) theory. Monte Carlo simulations of the "mimic system" given by LMF theory, with short-ranged "Coulomb core" interactions in an effective single particle potential incorporating a mean-field average of the long-ranged Coulomb interactions, provide a direct test of the theory, and are in excellent agreement with more complex simulations of the full Coulomb system by Moreira and Netz [Eur. Phys. J. E 8, 33 (2002)]. A simple, generally applicable criterion to determine the consistency parameter sigma(min) needed for accurate use of the LMF theory is presented.},
        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
        Author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.},
        Date = {SEP 1 2006},
        Date-Added = {2014-06-04 15:12:54 +0000},
        Date-Modified = {2014-06-04 15:12:54 +0000},
        eid = {097801},
        pages={-},
        Journal = prl,
        Publisher = {AMERICAN PHYSICAL SOC},
        Timescited = {1},
        Title = {Attraction between like-charged walls: Short-ranged simulations using local molecular field theory},
        Volume = {97},
        Year = {2006},
        Bdsk-Url-1 = {http://dx.doi.org/097801}}

@article{Wu:044107,
        Author = {Xiongwu Wu and Bernard R. Brooks},
        Date-Added = {2014-06-04 15:12:16 +0000},
        Date-Modified = {2014-06-04 15:12:16 +0000},
        Doi = {10.1063/1.1836733},
        Eid = {044107},
        Journal = jcp,
        Keywords = {Molecular Dynamics Method; Potential Energy Functions},
        Number = {4},
        Numpages = {18},
        Pages = {044107},
        Publisher = {Aip},
        Title = {Isotropic Periodic Sum: A Method for the Calculation of Long-Range Interactions},
        Url = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
        Volume = {122},
        Year = {2005},
        Bdsk-Url-1 = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1836733}}

@article{Smith82,
        Author = {W. Smith},
        Date-Added = {2014-06-04 15:05:56 +0000},
        Date-Modified = {2014-06-04 15:05:56 +0000},
        Journal = {CCP5 Information quarterly},
        Pages = {13-25},
        Title = {Point multipoles in the \uppercase{E}wald summation},
        Volume = 4,
        Year = 1982}

@article{Smith98,
        Author = {W. Smith},
        Date-Added = {2014-06-04 15:05:56 +0000},
        Date-Modified = {2014-06-04 15:05:56 +0000},
        Journal = {CCP5 Information Quarterly},
        Pages = {18-30},
        Title = {Point multipoles in the \uppercase{E}wald summation (Revisited)},
        Volume = {46},
        Year = {1998}}

@article{Ren:2004kx,
        Author = {Ren, Pengyu and Ponder, Jay W.},
        Date-Added = {2014-06-04 13:47:47 +0000},
        Date-Modified = {2014-06-04 13:47:47 +0000},
        Doi = {10.1021/jp0484332},
        Journal = jpcb,
        Number = {35},
        Pages = {13427-13437},
        Title = {Temperature and Pressure Dependence of the AMOEBA Water Model},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
        Volume = {108},
        Year = {2004},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0484332}}

@article{Ren:2003uq,
        Author = {Ren, Pengyu and Ponder, Jay W.},
        Date-Added = {2014-06-04 13:47:15 +0000},
        Date-Modified = {2014-06-04 13:58:58 +0000},
        Doi = {10.1021/jp027815+},
        Journal = jpcb,
        Number = {24},
        Pages = {5933-5947},
        Title = {Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp027815\%2B},
        Volume = {107},
        Year = {2003},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp027815%2B},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp027815+}}

@article{Wang:2013fk,
        Author = {Wang, Lee-Ping and Head-Gordon, Teresa and Ponder, Jay W. and Ren, Pengyu and Chodera, John D. and Eastman, Peter K. and Martinez, Todd J. and Pande, Vijay S.},
        Date-Added = {2014-06-04 13:44:11 +0000},
        Date-Modified = {2014-06-04 13:44:11 +0000},
        Doi = {10.1021/jp403802c},
        Journal = jpcb,
        Number = {34},
        Pages = {9956-9972},
        Title = {Systematic Improvement of a Classical Molecular Model of Water},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
        Volume = {117},
        Year = {2013},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403802c}}

@incollection{Wolf95,
        Author = {Wolf, D.},
        Booktitle = {Computer Simulation Studies in Condensed-Matter Physics VIII},
        Date-Added = {2014-05-20 18:53:22 +0000},
        Date-Modified = {2014-05-20 18:53:22 +0000},
        Doi = {10.1007/978-3-642-79991-4_6},
        Editor = {Landau, DavidP. and Mon, K.K. and Sch{\"u}ttler, Heinz-Bernd},
        Isbn = {978-3-642-79993-8},
        Language = {English},
        Pages = {57-68},
        Publisher = {Springer Berlin Heidelberg},
        Series = {Springer Proceedings in Physics},
        Title = {Simulation of Ionic Surfaces from an Absolutely Convergent Solution of the Madelung Problem},
        Url = {http://dx.doi.org/10.1007/978-3-642-79991-4_6},
        Volume = {80},
        Year = {1995},
        Bdsk-Url-1 = {http://dx.doi.org/10.1007/978-3-642-79991-4_6}}

@article{Parry:1976fq,
        Author = {D.E. Parry},
        Date-Added = {2014-05-20 18:44:42 +0000},
        Date-Modified = {2014-05-20 18:44:42 +0000},
        Doi = {http://dx.doi.org/10.1016/0039-6028(76)90102-3},
        Issn = {0039-6028},
        Journal = {Surface Science},
        Key = {tagkey1976195},
        Number = {1},
        Pages = {195},
        Title = {Errata},
        Url = {http://www.sciencedirect.com/science/article/pii/0039602876901023},
        Volume = {54},
        Year = {1976},
        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602876901023},
        Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(76)90102-3}}

@article{Parry:1975if,
        Author = {D.E. Parry},
        Date-Added = {2014-05-20 18:42:44 +0000},
        Date-Modified = {2014-05-20 18:42:44 +0000},
        Doi = {http://dx.doi.org/10.1016/0039-6028(75)90362-3},
        Issn = {0039-6028},
        Journal = {Surface Science},
        Number = {2},
        Pages = {433 - 440},
        Title = {The electrostatic potential in the surface region of an ionic crystal},
        Url = {http://www.sciencedirect.com/science/article/pii/0039602875903623},
        Volume = {49},
        Year = {1975},
        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602875903623},
        Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(75)90362-3}}

@article{Essmann:1995pb,
        Author = {Essmann, Ulrich and Perera, Lalith and Berkowitz, Max L. and Darden, Tom and Lee, Hsing and Pedersen, Lee G.},
        Date-Added = {2014-05-20 17:33:26 +0000},
        Date-Modified = {2014-05-20 17:33:26 +0000},
        Doi = {http://dx.doi.org/10.1063/1.470117},
        Journal = jcp,
        Number = {19},
        Pages = {8577-8593},
        Title = {A smooth particle mesh Ewald method},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117},
        Volume = {103},
        Year = {1995},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470117}}

@article{Ponder:2010vl,
        Author = {Ponder, Jay W. and Wu, Chuanjie and Ren, Pengyu and Pande, Vijay S. and Chodera, John D. and Schnieders, Michael J. and Haque, Imran and Mobley, David L. and Lambrecht, Daniel S. and DiStasio, Robert A. and Head-Gordon, Martin and Clark, Gary N. I. and Johnson, Margaret E. and Head-Gordon, Teresa},
        Date-Added = {2014-05-20 17:32:49 +0000},
        Date-Modified = {2014-05-20 17:32:49 +0000},
        Doi = {10.1021/jp910674d},
        Journal = jpcb,
        Note = {PMID: 20136072},
        Number = {8},
        Pages = {2549-2564},
        Title = {Current Status of the AMOEBA Polarizable Force Field},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp910674d},
        Volume = {114},
        Year = {2010},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp910674d},
        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp910674d}}

@article{Spohr:1997sf,
        Author = {Spohr, E.},
        Date-Added = {2014-05-20 17:32:27 +0000},
        Date-Modified = {2014-05-20 17:32:27 +0000},
        Doi = {http://dx.doi.org/10.1063/1.474295},
        Journal = jcp,
        Number = {16},
        Pages = {6342-6348},
        Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/107/16/10.1063/1.474295},
        Volume = {107},
        Year = {1997},
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@article{Shi:2013ij,
        Author = {Shi, Wei and Luebke, David R.},
        Date-Added = {2014-05-20 17:31:47 +0000},
        Date-Modified = {2014-05-20 17:31:47 +0000},
        Doi = {10.1021/la400226g},
        Journal = {Langmuir},
        Number = {18},
        Pages = {5563-5572},
        Title = {Enhanced Gas Absorption in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)amide ([hmim][Tf2N]) Confined in Silica Slit Pores: A Molecular Simulation Study},
        Url = {http://pubs.acs.org/doi/abs/10.1021/la400226g},
        Volume = {29},
        Year = {2013},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/la400226g},
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@article{Zahn:2002hc,
        Author = {Zahn, Dirk and Schilling, Bernd and Kast, Stefan M.},
        Date-Added = {2014-05-20 17:31:28 +0000},
        Date-Modified = {2014-05-20 17:31:28 +0000},
        Doi = {10.1021/jp025949h},
        Journal = jpcb,
        Number = {41},
        Pages = {10725-10732},
        Title = {Enhancement of the Wolf Damped Coulomb Potential:  Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation},
        Url = {http://pubs.acs.org/doi/abs/10.1021/jp025949h},
        Volume = {106},
        Year = {2002},
        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp025949h},
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@article{Rhee:1989kl,
        Author = {Rhee, Y.-J. and Halley, J. W. and Hautman, Joseph and Rahman, A.},
        Date-Added = {2014-05-20 17:29:57 +0000},
        Date-Modified = {2014-05-20 17:29:59 +0000},
        Doi = {10.1103/PhysRevB.40.36},
        Issue = {1},
        Journal = {Phys. Rev. B},
        Month = {Jul},
        Numpages = {0},
        Pages = {36--42},
        Publisher = {American Physical Society},
        Title = {Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions},
        Url = {http://link.aps.org/doi/10.1103/PhysRevB.40.36},
        Volume = {40},
        Year = {1989},
        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.40.36},
        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.40.36}}

@article{Yeh:1999oq,
        Author = {Yeh, In-Chul and Berkowitz, Max L.},
        Date-Added = {2014-05-20 17:29:25 +0000},
        Date-Modified = {2014-05-20 17:29:25 +0000},
        Doi = {http://dx.doi.org/10.1063/1.479595},
        Journal = jcp,
        Number = {7},
        Pages = {3155-3162},
        Title = {Ewald summation for systems with slab geometry},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595},
        Volume = {111},
        Year = {1999},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479595}}

@article{Wolf:1999dn,
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        Date-Modified = {2014-05-20 17:28:54 +0000},
        Doi = {http://dx.doi.org/10.1063/1.478738},
        Journal = jcp,
        Number = {17},
        Pages = {8254-8282},
        Title = {Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738},
        Volume = {110},
        Year = {1999},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.478738}}

@article{Kannam:2012rr,
        Author = {Kannam, Sridhar Kumar and Todd, B. D. and Hansen, J. S. and Daivis, Peter J.},
        Date-Added = {2014-05-20 17:28:19 +0000},
        Date-Modified = {2014-05-20 17:28:19 +0000},
        Doi = {http://dx.doi.org/10.1063/1.4730167},
        Eid = 244704,
        Journal = jcp,
        Number = {24},
        Pages = {-},
        Title = {Interfacial slip friction at a fluid-solid cylindrical boundary},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167},
        Volume = {136},
        Year = {2012},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4730167}}

@article{Fennell:2006lq,
        Author = {Fennell, Christopher J. and Gezelter, J. Daniel},
        Date-Added = {2014-05-20 17:27:55 +0000},
        Date-Modified = {2014-05-20 17:27:55 +0000},
        Doi = {http://dx.doi.org/10.1063/1.2206581},
        Eid = 234104,
        Journal = jcp,
        Number = {23},
        Pages = {-},
        Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581},
        Volume = {124},
        Year = {2006},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}

@article{Darden:1993pd,
        Author = {Darden, Tom and York, Darrin and Pedersen, Lee},
        Date-Added = {2014-05-20 17:27:18 +0000},
        Date-Modified = {2014-05-20 17:27:18 +0000},
        Doi = {http://dx.doi.org/10.1063/1.464397},
        Journal = jcp,
        Number = {12},
        Pages = {10089-10092},
        Title = {Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397},
        Volume = {98},
        Year = {1993},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464397}}

@article{Clarke:1986eu,
        Author = {Clarke, J. H. R. and Smith, W. and Woodcock, L. V.},
        Date-Added = {2014-05-20 17:26:40 +0000},
        Date-Modified = {2014-05-20 17:26:40 +0000},
        Doi = {http://dx.doi.org/10.1063/1.450391},
        Journal = jcp,
        Number = {4},
        Pages = {2290-2294},
        Title = {Short range effective potentials for ionic fluids},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391},
        Volume = {84},
        Year = {1986},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.450391}}

@article{Fukuda:2013sf,
        Author = {Fukuda, Ikuo},
        Date-Added = {2014-05-20 17:25:01 +0000},
        Date-Modified = {2014-05-20 17:25:01 +0000},
        Doi = {http://dx.doi.org/10.1063/1.4827055},
        Eid = 174107,
        Journal = jcp,
        Number = {17},
        Pages = {-},
        Title = {Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system},
        Url = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
        Volume = {139},
        Year = {2013},
        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4827055}}

@incollection{Woodcock75,
year={1975},
isbn={978-1-4615-8272-4},
booktitle={Advances in Molten Salt Chemistry},
editor={Braunstein, J. and Mamantov, Gleb and Smith, G.P.},
doi={10.1007/978-1-4615-8270-0_1},
title={Molecular Dynamics Calculations on Molten Ionic Salts},
url={http://dx.doi.org/10.1007/978-1-4615-8270-0_1},
publisher={Springer US},
author={Woodcock, L.V.},
pages={1-74},
language={English}
}


@article {Takada94,
author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
title = {Performance of fast multipole methods for calculating electrostatic interactions in biomacromolecular simulations},
journal = {Journal of Computational Chemistry},
volume = {15},
number = {1},
publisher = {John Wiley & Sons, Inc.},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.540150105},
doi = {10.1002/jcc.540150105},
pages = {28--43},
year = {1994},
}

@article {Takada93,
author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
title = {Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions},
journal = {J. Comp. Chem.},
volume = {14},
number = {7},
publisher = {John Wiley & Sons, Inc.},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.540140712},
doi = {10.1002/jcc.540140712},
pages = {867--878},
year = {1993},
}


@article{Gunsteren94,
author = {Luty, Brock A. and Davis, Malcolm E. and Tironi, Ilario G. and Van Gunsteren, Wilfred F.},
title = {A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems},
journal = {Mol. Simul.},
volume = {14},
number = {1},
pages = {11-20},
year = {1994},
doi = {10.1080/08927029408022004},
URL = {http://dx.doi.org/10.1080/08927029408022004},
}

@article{Gunsteren95,
   author = "Luty, Brock A. and Tironi, Ilario G. and van Gunsteren, Wilfred F.",
   title = "Lattice‐sum methods for calculating electrostatic interactions in molecular simulations",
   journal = jcp,
   year = "1995",
   volume = "103",
   number = "8", 
   pages = "3014-3021",
   url = "http://scitation.aip.org/content/aip/journal/jcp/103/8/10.1063/1.470490",
   doi = "http://dx.doi.org/10.1063/1.470490" 
}

@Article{Clarke77,
author ="Heyes, D. M. and Barber, M. and Clarke, J. H. R.",
title  ="Molecular dynamics computer simulation of surface properties of crystalline potassium chloride",
journal  ="J. Chem. Soc.{,} Faraday Trans. 2",
year  ="1977",
volume  ="73",
issue  ="7",
pages  ="1485-1496",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/F29777301485",
url  ="http://dx.doi.org/10.1039/F29777301485",
abstract  ="Computer simulation of the (100) face of crystalline potassium chloride has been achieved using the method of molecular dynamics and a lamina model of thickness 10 ionic layers. The basic cell contained 360 ions{,} interacting via a Tosi-Fumi potential. A solution has been obtained for the long range correction to the Coulomb potential for an ionic lamina. This differs significantly from the solution for a 3-dimensional lattice.Surface distortion{,} surface energy and stress have been evaluated and agree well with experiment and previous model calculations. The ratios of surface mean square amplitudes of vibration perpendicular to the surface divided by the bulk values show an approximately 25\% anharmonic enhancement over previous calculations. The layerwise velocity autocorrelation functions yield power spectra featuring a peak for the surface mono-layer at 75 cm which compares favourably with the frequency of surface acoustic modes predicted by previous calculations."}

@article{Perram79,
        Author = {De Leeuw, Simon W and Perram, John W},
        Journal = mp,
        Number = {4},
        Pages = {1313--1322},
        Publisher = {Taylor \& Francis},
        Title = {Electrostatic lattice sums for semi-infinite lattices},
        Volume = {37},
        Year = {1979}}

@article{Smith80,
author = {{de Leeuw}, S. W. and Perram, J. W. and Smith, E. R.}, 
title = {Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants},
volume = {373}, 
number = {1752}, 
pages = {27-56}, 
year = {1980}, 
doi = {10.1098/rspa.1980.0135}, 
abstract ={The effective interactions of ions, dipoles and higher-order multipoles under periodic boundary conditions are calculated where the array of periodic replications forms an infinite sphere surrounded by a vacuum. Discrepancies between the results of different methods of calculation are resolved and some shape-dependent effects are discussed briefly. In a simulation under these periodic boundary conditions, the net Hamiltonian contains a positive term proportional to the square of the net dipole moment of the configuration. Surrounding the infinite sphere by a continuum of dielectric constant $\epsilon'$ changes this positive term, the coefficient being zero as $\epsilon'\rightarrow\infty$. We report on the simulation of a dense fluid of hard spheres with embedded point dipoles; simulations are made for different values of $\epsilon'$, showing how the Kirkwood g-factor and the long-range part of h$_\Delta$(r) depend on $\epsilon'$ in a finite simulation. We show how this dependence on $\epsilon'$ nonetheless leads to a dielectric constant for the system that is independent of $\epsilon'$. In particular, the Clausius-Mosotti and Kirkwood formulae for the dielectric constant $\epsilon$ of the system give consistent values.}, 
URL = {http://rspa.royalsocietypublishing.org/content/373/1752/27.abstract}, 
journal = {Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences} 
}

@article{Wolf92,
        Author = {Wolf, Dieter},
        Journal = prl,
        Number = {22},
        Pages = {3315--3318},
        Title = {Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem},
        Volume = {68},
        Year = {1992}}

@article{Acevedo13,
        Author = {McCann, Billy W and Acevedo, Orlando},
        Journal = jctc,
        Number = {2},
        Pages = {944--950},
        Publisher = {American Chemical Society},
        Title = {Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids},
        Volume = {9},
        Year = {2013}}

@article{Space12,
        Author = {Forrest, Katherine A and Pham, Tony and McLaughlin, Keith and Belof, Jonathan L and Stern, Abraham C and Zaworotko, Michael J and Space, Brian},
        Journal = jpcc,
        Number = {29},
        Pages = {15538--15549},
        Publisher = {ACS Publications},
        Title = {Simulation of the Mechanism of Gas Sorption in a Metal--Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61},
        Volume = {116},
        Year = {2012}}

@article{English08,
        Author = {English, Niall J},
        Journal = mp,
        Number = {15},
        Pages = {1887--1898},
        Publisher = {Taylor \& Francis},
        Title = {Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate},
        Volume = {106},
        Year = {2008}}

@article{Lawrence13,
        Author = {Louden, P and Schoenborn, R and Lawrence, CP},
        Journal = {Fluid Phase Equilibria},
        Pages = {83--86},
        Publisher = {Elsevier},
        Title = {Molecular dynamics simulations of the condensation coefficient of water},
        Volume = {349},
        Year = {2013}}

@article{Vergne13,
title = "A molecular dynamics study of a nanoscale liquid bridge under shear ",
journal = "Tribology International ",
volume = "59",
number = "0",
pages = "10 - 16",
year = "2013",
issn = "0301-679X",
doi = "http://dx.doi.org/10.1016/j.triboint.2012.08.009",
url = "http://www.sciencedirect.com/science/article/pii/S0301679X12002812",
author = "Takashi Tokumasu and Marie-Helene Meurisse and Nicolas Fillot and Philippe Vergne",
keywords = "Liquid bridge",
keywords = "Molecular dynamics",
keywords = "Momentum transport "
}


@article{Ren06,
        Author = {Golubkov, Pavel A and Ren, Pengyu},
        Journal = jcp,
        Number = {6},
        Pages = {064103},
        Publisher = {AIP Publishing},
        Title = {Generalized coarse-grained model based on point multipole and Gay-Berne potentials},
        Volume = {125},
        Year = {2006}}

@article{Essex10,
        Author = {Orsi, Mario and Michel, Julien and Essex, Jonathan W},
        Journal = {Journal of Physics: Condensed Matter},
        Number = {15},
        Pages = {155106},
        Publisher = {IOP Publishing},
        Title = {Coarse-grain modelling of DMPC and DOPC lipid bilayers},
        Volume = {22},
        Year = {2010}}

@article{Essex11,
        Author = {Orsi, Mario and Essex, Jonathan W},
        Journal = {PloS one},
        Number = {12},
        Pages = {e28637},
        Publisher = {Public Library of Science},
        Title = {The ELBA force field for coarse-grain modeling of lipid membranes},
        Volume = {6},
        Year = {2011}}

@article{Ichiye10_1,
        Author = {Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko},
        Journal = cpl,
        Number = {4},
        Pages = {218--223},
        Publisher = {Elsevier},
        Title = {Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole--quadrupole--octupole water model},
        Volume = {491},
        Year = {2010}}

@article{Ichiye10_2,
        Author = {Te, Jerez A and Ichiye, Toshiko},
        Journal = jcp,
        Number = {11},
        Pages = {114511},
        Publisher = {AIP Publishing},
        Title = {Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model},
        Volume = {132},
        Year = {2010}}

@article{Ichiye10_3,
        Author = {Te, Jerez A and Ichiye, Toshiko},
        Journal = cpl,
        Number = {4},
        Pages = {219--225},
        Publisher = {Elsevier},
        Title = {Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole--quadrupole--octupole water model},
        Volume = {499},
        Year = {2010}}

@article{Gordon07,
        Author = {Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W},
        Journal = jcp,
        Number = {12},
        Pages = {124114},
        Publisher = {AIP Publishing},
        Title = {Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum},
        Volume = {126},
        Year = {2007}}

@article{Lacman65,
        Author = {Lacman, R.},
  title={Adsorption et croissance cristalline: Nancy, 6-12 Juin 1965},
  journal={Colloq. Int. CNRS},
        Pages = {195},
        Volume = 152,
  year={1965}
}


@article{PaperI,
        Author = {Lamichhane, Madan and Gezelter, J. Daniel and Newman, Kathie E.},
        Date-Modified = {2014-06-04 15:14:05 +0000},
        Journal = jcp,
        Number = {-},
        Pages = {-},
        Title = {Real space alternatives to the Ewald Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles},
        Volume = {-},
        Year = {2014}}

@article{fisher53,
author = {Fisher, Ronald}, 
title = {Dispersion on a Sphere},
volume = {217}, 
number = {1130}, 
pages = {295-305}, 
year = {1953}, 
doi = {10.1098/rspa.1953.0064}, 
abstract ={Any topological framework requires the development of a theory of errors of characteristic and appropriate mathematical form. The paper develops a form of theory which appears to be appropriate to measurements of position on a sphere. The primary problems of estimation as applied to the true direction, and the precision of observations, are discussed in the subcases which arise. The simultaneous distribution of the amplitude and direction of the vector sum of a number of random unit vectors of given precision, is demonstrated. From this is derived the test of significance appropriate to a worker whose knowledge of precision lies entirely in the internal evidence of the sample. This is the analogue of 'Student's' test in the Gaussian theory of errors. The general formulae obtained are illustrated using measurements of the direction of remanent magnetization in the directly and inversely magnetized lava flows obtained in Iceland by Mr J. Hospers.}, 
URL = {http://rspa.royalsocietypublishing.org/content/217/1130/295.abstract}, 
journal = {Proc. R. Soc. Lond. A} 
}

@article{Allen91,
author = "Allen, F. H. and Doyle, M. J. and Taylor, R.",
title = "{Automated conformational analysis from crystallographic data. 1. A symmetry-modified single-linkage clustering algorithm for three-dimensional pattern recognition}",
journal = "Acta Crystallographica Section B",
year = "1991",
volume = "47",
number = "1",
pages = "29--40",
month = "Feb",
doi = {10.1107/S0108768190010357},
url = {http://dx.doi.org/10.1107/S0108768190010357},
}

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