multipole/multipole_2/references.bib

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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.}}


@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},
        Doi = {ARTN 124109},
        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},
        Doi = {ARTN 097801},
        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},
        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0484332},
        Journal = {The Journal of Physical Chemistry B},
        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+},
        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp027815\%2B},
        Journal = {The Journal of Physical Chemistry B},
        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},
        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403802c},
        Journal = {The Journal of Physical Chemistry B},
        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.},
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        Date-Added = {2014-05-20 18:53:22 +0000},
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        Language = {English},
        Pages = {57-68},
        Publisher = {Springer Berlin Heidelberg},
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        Date-Added = {2014-05-20 18:44:42 +0000},
        Date-Modified = {2014-05-20 18:44:42 +0000},
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@article{Ponder:2010vl,
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@article{Shi:2013ij,
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@article{Clarke:1986eu,
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        Date-Added = {2014-05-20 17:26:40 +0000},
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@article{Fukuda:2013sf,
        Author = {Fukuda, Ikuo},
        Date-Added = {2014-05-20 17:25:01 +0000},
        Date-Modified = {2014-05-20 17:25:01 +0000},
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