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Revision 4114 by mlamichh, Tue May 13 16:14:48 2014 UTC vs.
Revision 4168 by gezelter, Wed Jun 4 16:55:14 2014 UTC

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18  
19   @string{mp = {Mol. Phys.}}
20  
21 – @article{Wolf99,
22 –   author = "Wolf, D. and Keblinski, P. and Phillpot, S. R. and Eggebrecht, J.",
23 –   title = "Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation",
24 –   journal = "The Journal of Chemical Physics",
25 –   year = "1999",
26 –   volume = "110",
27 –   number = "17",
28 –   eid = ,
29 –   pages = "8254-8282",
30 –   url = "http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738",
31 –   doi = "http://dx.doi.org/10.1063/1.478738"
32 – }
33 – @article{Woodcock86,
34 –   author = "Clarke, J. H. R. and Smith, W. and Woodcock, L. V.",
35 –   title = "Short range effective potentials for ionic fluids",
36 –   journal = "The Journal of Chemical Physics",
37 –   year = "1986",
38 –   volume = "84",
39 –   number = "4",
40 –   eid = ,
41 –   pages = "2290-2294",
42 –   url = "http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391",
43 –   doi = "http://dx.doi.org/10.1063/1.450391"
44 – }
45 – @article{Woodcock75,
46 –  title={Advances in molten salt chemistry},
47 –  author={Woodcock, LV},
48 –  journal={Vol. 3Plenum, New York},
49 –  pages={1},
50 –  year={1975}
51 – }
52 – @article{Takada93,
53 –  title={Efficient calculations of Coulombic interactions in biomolecular simulations with periodic boundary conditions},
54 –  author={Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
55 –  journal={Journal of computational chemistry},
56 –  volume={14},
57 –  number={7},
58 –  pages={867--878},
59 –  year={1993},
60 –  publisher={Wiley Online Library}
61 – }
62 – @article{Parry75,
63 –  title={The electrostatic potential in the surface region of an ionic crystal},
64 –  author={Parry, DE},
65 –  journal={Surface Science},
66 –  volume={49},
67 –  number={2},
68 –  pages={433--440},
69 –  year={1975},
70 –  publisher={Elsevier}
71 – }
72 – @article{Gunsteren94,
73 –  title={A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems},
74 –  author={Luty, Brock A and Davis, Malcolm E and Tironi, Ilario G and Van Gunsteren, Wilfred F},
75 –  journal={Molecular Simulation},
76 –  volume={14},
77 –  number={1},
78 –  pages={11--20},
79 –  year={1994},
80 –  publisher={Taylor \& Francis}
81 – }
82 – @article{Gunsteren95,
83 –  title={Lattice-sum methods for calculating electrostatic interactions in molecular simulations},
84 –  author={Luty, Brock A and Tironi, Ilario G and van Gunsteren, Wilfred F},
85 –  journal={The Journal of chemical physics},
86 –  volume={103},
87 –  number={8},
88 –  pages={3014--3021},
89 –  year={1995},
90 –  publisher={AIP Publishing}
91 – }
92 – @article{Pedersen93,
93 –   author = "Darden, Tom and York, Darrin and Pedersen, Lee",
94 –   title = "Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems",
95 –   journal = "The Journal of Chemical Physics",
96 –   year = "1993",
97 –   volume = "98",
98 –   number = "12",
99 –   eid = ,
100 –   pages = "10089-10092",
101 –   url = "http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397",
102 –   doi = "http://dx.doi.org/10.1063/1.464397"
103 – }
104 – @article{Pedersen95,
105 –   author = "Essmann, Ulrich and Perera, Lalith and Berkowitz, Max L. and Darden, Tom and Lee, Hsing and Pedersen, Lee G.",
106 –   title = "A smooth particle mesh Ewald method",
107 –   journal = "The Journal of Chemical Physics",
108 –   year = "1995",
109 –   volume = "103",
110 –   number = "19",
111 –   eid = ,
112 –   pages = "8577-8593",
113 –   url = "http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117",
114 –   doi = "http://dx.doi.org/10.1063/1.470117"
115 – }
116 – @article{Gezelter06,
117 –   author = "Fennell, Christopher J. and Gezelter, J. Daniel",
118 –   title = "Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics",
119 –   journal = "The Journal of Chemical Physics",
120 –   year = "2006",
121 –   volume = "124",
122 –   number = "23",
123 –   eid = 234104,
124 –   pages = "-",
125 –   url = "http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581",
126 –   doi = "http://dx.doi.org/10.1063/1.2206581"
127 – }
21  
22 < @article{Parry76,
23 < title = "Errata ",
24 < journal = "Surface Science ",
25 < volume = "54",
26 < number = "1",
27 < pages = "195 - ",
28 < year = "1976",
29 < note = "",
30 < issn = "0039-6028",
31 < doi = "http://dx.doi.org/10.1016/0039-6028(76)90102-3",
32 < url = "http://www.sciencedirect.com/science/article/pii/0039602876901023",
33 < key = "tagkey1976195"
34 < }
35 < @article{Clarke77,
36 <  title={Molecular dynamics computer simulation of surface properties of crystalline potassium chloride},
37 <  author={Heyes, David M and Barber, M and Clarke, JHR},
145 <  journal={Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics},
146 <  volume={73},
147 <  number={7},
148 <  pages={1485--1496},
149 <  year={1977},
150 <  publisher={Royal Society of Chemistry}
151 < }
152 < @article{Perram79,
153 <  title={Electrostatic lattice sums for semi-infinite lattices},
154 <  author={De Leeuw, Simon W and Perram, John W},
155 <  journal={Molecular Physics},
156 <  volume={37},
157 <  number={4},
158 <  pages={1313--1322},
159 <  year={1979},
160 <  publisher={Taylor \& Francis}
161 < }
162 < @article{Rahman89,
163 <  title = {Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions},
164 <  author = {Rhee, Y.-J. and Halley, J. W. and Hautman, Joseph and Rahman, A.},
165 <  journal = {Phys. Rev. B},
166 <  volume = {40},
167 <  issue = {1},
168 <  pages = {36--42},
169 <  numpages = {0},
170 <  year = {1989},
171 <  month = {Jul},
172 <  publisher = {American Physical Society},
173 <  doi = {10.1103/PhysRevB.40.36},
174 <  url = {http://link.aps.org/doi/10.1103/PhysRevB.40.36}
175 < }
176 < @article{Spohr97,
177 <   author = "Spohr, E.",
178 <   title = "Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions",
179 <   journal = "The Journal of Chemical Physics",
180 <   year = "1997",
181 <   volume = "107",
182 <   number = "16",
183 <   eid = ,
184 <   pages = "6342-6348",
185 <   url = "http://scitation.aip.org/content/aip/journal/jcp/107/16/10.1063/1.474295",
186 <   doi = "http://dx.doi.org/10.1063/1.474295"
187 < }
188 < @article{Berkowitz99,
189 <   author = "Yeh, In-Chul and Berkowitz, Max L.",
190 <   title = "Ewald summation for systems with slab geometry",
191 <   journal = "The Journal of Chemical Physics",
192 <   year = "1999",
193 <   volume = "111",
194 <   number = "7",
195 <   eid = ,
196 <   pages = "3155-3162",
197 <   url = "http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595",
198 <   doi = "http://dx.doi.org/10.1063/1.479595"
199 < }
200 < @article{Wolf92,
201 <  title={Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem},
202 <  author={Wolf, Dieter},
203 <  journal={Physical review letters},
204 <  volume={68},
205 <  number={22},
206 <  pages={3315--3318},
207 <  year={1992}
208 < }
209 < @incollection{Wolf95,
210 < year={1995},
211 < isbn={978-3-642-79993-8},
212 < booktitle={Computer Simulation Studies in Condensed-Matter Physics VIII},
213 < volume={80},
214 < series={Springer Proceedings in Physics},
215 < editor={Landau, DavidP. and Mon, K.K. and Schüttler, Heinz-Bernd},
216 < doi={10.1007/978-3-642-79991-4_6},
217 < title={Simulation of Ionic Surfaces from an Absolutely Convergent Solution of the Madelung Problem},
218 < url={http://dx.doi.org/10.1007/978-3-642-79991-4_6},
219 < publisher={Springer Berlin Heidelberg},
220 < author={Wolf, D.},
221 < pages={57-68},
222 < language={English}
223 < }
224 < @article{Zahn02,
225 < author = {Zahn, Dirk and Schilling, Bernd and Kast, Stefan M.},
226 < title = {Enhancement of the Wolf Damped Coulomb Potential:  Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation},
227 < journal = {The Journal of Physical Chemistry B},
228 < volume = {106},
229 < number = {41},
230 < pages = {10725-10732},
231 < year = {2002},
232 < doi = {10.1021/jp025949h},
22 > @article{Chen:2004du,
23 >        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.},
24 >        Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
25 >        Author = {Chen, YG and Kaur, C and Weeks, JD},
26 >        Date = {DEC 23 2004},
27 >        Date-Added = {2014-06-04 15:12:54 +0000},
28 >        Date-Modified = {2014-06-04 15:12:54 +0000},
29 >        Doi = {DOI 10.1021/jp0469261},
30 >        Journal = jpcb,
31 >        Pages = {19874-19884},
32 >        Publisher = {AMER CHEMICAL SOC},
33 >        Timescited = {5},
34 >        Title = {Connecting systems with short and long ranged interactions: Local molecular field theory for ionic fluids},
35 >        Volume = {108},
36 >        Year = {2004},
37 >        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0469261}}
38  
39 < URL = {http://pubs.acs.org/doi/abs/10.1021/jp025949h},
40 < eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp025949h}
41 < }
42 < @article{Luebke13,
43 < author = {Shi, Wei and Luebke, David R.},
44 < 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},
45 < journal = {Langmuir},
46 < volume = {29},
47 < number = {18},
48 < pages = {5563-5572},
49 < year = {2013},
50 < doi = {10.1021/la400226g},
39 > @article{Chen:2006ii,
40 >        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.},
41 >        Address = {2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA},
42 >        Author = {Chen, YG and Weeks, JD},
43 >        Date = {MAY 16 2006},
44 >        Date-Added = {2014-06-04 15:12:54 +0000},
45 >        Date-Modified = {2014-06-04 15:12:54 +0000},
46 >        Doi = {DOI 10.1073/pnas.0600282103},
47 >        Journal = pnas,
48 >        Keywords = {effective short-ranged model; ion pairing; mean field theory; Poission-Boltzmann},
49 >        Pages = {7560-7565},
50 >        Publisher = {NATL ACAD SCIENCES},
51 >        Timescited = {4},
52 >        Title = {Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions},
53 >        Volume = {103},
54 >        Year = {2006},
55 >        Bdsk-Url-1 = {http://dx.doi.org/10.1073/pnas.0600282103}}
56  
57 < URL = {http://pubs.acs.org/doi/abs/10.1021/la400226g},
58 < eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g}
59 < }
60 < @article{Daivis13,
61 <   author = "Kannam, Sridhar Kumar and Todd, B. D. and Hansen, J. S. and Daivis, Peter J.",
62 <   title = "Interfacial slip friction at a fluid-solid cylindrical boundary",
63 <   journal = "The Journal of Chemical Physics",
64 <   year = "2012",
65 <   volume = "136",
66 <   number = "24",
67 <   eid = 244704,
68 <   pages = "-",
69 <   url = "http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167",
70 <   doi = "http://dx.doi.org/10.1063/1.4730167"
71 < }
262 < @article{Acevedo13,
263 <  title={Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids},
264 <  author={McCann, Billy W and Acevedo, Orlando},
265 <  journal={Journal of Chemical Theory and Computation},
266 <  volume={9},
267 <  number={2},
268 <  pages={944--950},
269 <  year={2013},
270 <  publisher={American Chemical Society}
271 < }
272 < @article{Space12,
273 <  title={Simulation of the Mechanism of Gas Sorption in a Metal--Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61},
274 <  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},
275 <  journal={The Journal of Physical Chemistry C},
276 <  volume={116},
277 <  number={29},
278 <  pages={15538--15549},
279 <  year={2012},
280 <  publisher={ACS Publications}
281 < }
282 < @article{English08,
283 <  title={Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate},
284 <  author={English, Niall J},
285 <  journal={Molecular Physics},
286 <  volume={106},
287 <  number={15},
288 <  pages={1887--1898},
289 <  year={2008},
290 <  publisher={Taylor \& Francis}
291 < }
292 < @article{Lawrence13,
293 <  title={Molecular dynamics simulations of the condensation coefficient of water},
294 <  author={Louden, P and Schoenborn, R and Lawrence, CP},
295 <  journal={Fluid Phase Equilibria},
296 <  volume={349},
297 <  pages={83--86},
298 <  year={2013},
299 <  publisher={Elsevier}
300 < }
301 < @inproceedings{Vergne13,
302 <  title={Molecular Dynamics Study of Lubrication Phenomena of Nanoscale Liquid Bridge between Surfaces},
303 <  author={Tokumasu, Takashi and Meurisse, Marie-H{\'e}l{\`e}ne and Fillot, Nicolas and Vergne, Philippe and others},
304 <  booktitle={tribo-lyon2013 Conference},
305 <  year={2013}
306 < }
307 < @article{Ren06,
308 <  title={Generalized coarse-grained model based on point multipole and Gay-Berne potentials},
309 <  author={Golubkov, Pavel A and Ren, Pengyu},
310 <  journal={The Journal of chemical physics},
311 <  volume={125},
312 <  number={6},
313 <  pages={064103},
314 <  year={2006},
315 <  publisher={AIP Publishing}
316 < }
317 < @article{Essex10,
318 <  title={Coarse-grain modelling of DMPC and DOPC lipid bilayers},
319 <  author={Orsi, Mario and Michel, Julien and Essex, Jonathan W},
320 <  journal={Journal of Physics: Condensed Matter},
321 <  volume={22},
322 <  number={15},
323 <  pages={155106},
324 <  year={2010},
325 <  publisher={IOP Publishing}
326 < }
327 < @article{Essex11,
328 <  title={The ELBA force field for coarse-grain modeling of lipid membranes},
329 <  author={Orsi, Mario and Essex, Jonathan W},
330 <  journal={PloS one},
331 <  volume={6},
332 <  number={12},
333 <  pages={e28637},
334 <  year={2011},
335 <  publisher={Public Library of Science}
336 < }
337 < @article{Ichiye10_1,
338 <  title={Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole--quadrupole--octupole water model},
339 <  author={Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko},
340 <  journal={Chemical physics letters},
341 <  volume={491},
342 <  number={4},
343 <  pages={218--223},
344 <  year={2010},
345 <  publisher={Elsevier}
346 < }
347 < @article{Ichiye10_2,
348 <  title={Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model},
349 <  author={Te, Jerez A and Ichiye, Toshiko},
350 <  journal={The Journal of chemical physics},
351 <  volume={132},
352 <  number={11},
353 <  pages={114511},
354 <  year={2010},
355 <  publisher={AIP Publishing}
356 < }
357 < @article{Ichiye10_3,
358 <  title={Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole--quadrupole--octupole water model},
359 <  author={Te, Jerez A and Ichiye, Toshiko},
360 <  journal={Chemical physics letters},
361 <  volume={499},
362 <  number={4},
363 <  pages={219--225},
364 <  year={2010},
365 <  publisher={Elsevier}
366 < }
367 < @article{Gordon10,
368 < 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},
369 < title = {Current Status of the AMOEBA Polarizable Force Field},
370 < journal = {The Journal of Physical Chemistry B},
371 < volume = {114},
372 < number = {8},
373 < pages = {2549-2564},
374 < year = {2010},
375 < doi = {10.1021/jp910674d},
376 < note ={PMID: 20136072},
57 > @article{Denesyuk:2008ez,
58 >        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.},
59 >        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
60 >        Author = {Denesyuk, Natalia A. and Weeks, John D.},
61 >        Date = {MAR 28 2008},
62 >        Date-Added = {2014-06-04 15:12:54 +0000},
63 >        Date-Modified = {2014-06-04 15:12:54 +0000},
64 >        Doi = {ARTN 124109},
65 >        Journal = jcp,
66 >        Publisher = {AMER INST PHYSICS},
67 >        Timescited = {0},
68 >        Title = {A new approach for efficient simulation of {C}oulomb interactions in ionic fluids},
69 >        Volume = {128},
70 >        Year = {2008},
71 >        Bdsk-Url-1 = {http://dx.doi.org/124109}}
72  
73 < URL = {http://pubs.acs.org/doi/abs/10.1021/jp910674d},
74 < eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp910674d}
75 < }
76 < @article{Gordon07,
77 <  title={Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum},
78 <  author={Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W},
79 <  journal={The Journal of chemical physics},
80 <  volume={126},
81 <  number={12},
82 <  pages={124114},
83 <  year={2007},
84 <  publisher={AIP Publishing}
85 < }
86 < @article{Smith80,
87 <  abstract = {Modern standard reference for the Ewald sum.},
393 <  added-at = {2007-06-15T17:33:15.000+0200},
394 <  author = {{de Leeuw}, Simon W. and Perram, John W. and Smith, E. R.},
395 <  biburl = {http://www.bibsonomy.org/bibtex/28ddf5ac6538eb4a6426790403f7c193f/kaigrass},
396 <  interhash = {f6d7bd194ef65c5f7142d93eef865ea1},
397 <  intrahash = {8ddf5ac6538eb4a6426790403f7c193f},
398 <  journal = {Proc. R. Soc. Lond. A},
399 <  keywords = {Ewald correction dipole sum,},
400 <  pages = {27--56},
401 <  timestamp = {2007-06-15T17:33:15.000+0200},
402 <  title = {Simulation of electrostatic systems in periodic boundary conditions.
403 <        {I}. Lattice sums and dielectric constants},
404 <  volume = 373,
405 <  year = 1980
406 < }
407 < @article{Lacman65,
408 <  author = {Lacman, R.},
409 <  journal = {Colloq. Int. CNRS},
410 <  pages = {195},
411 <  title = {},
412 <  volume = 152,
413 <  year = 1965
414 < }
73 > @article{Rodgers:2006nw,
74 >        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.},
75 >        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
76 >        Author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.},
77 >        Date = {SEP 1 2006},
78 >        Date-Added = {2014-06-04 15:12:54 +0000},
79 >        Date-Modified = {2014-06-04 15:12:54 +0000},
80 >        Doi = {ARTN 097801},
81 >        Journal = prl,
82 >        Publisher = {AMERICAN PHYSICAL SOC},
83 >        Timescited = {1},
84 >        Title = {Attraction between like-charged walls: Short-ranged simulations using local molecular field theory},
85 >        Volume = {97},
86 >        Year = {2006},
87 >        Bdsk-Url-1 = {http://dx.doi.org/097801}}
88  
89 < @article{Fukuda13,
90 <   author = "Fukuda, Ikuo",
91 <   title = "Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system",
92 <   journal = "The Journal of Chemical Physics",
93 <   year = "2013",
94 <   volume = "139",
95 <   number = "17",
96 <   eid = 174107,
97 <   pages = "-",
98 <   url = "http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055",
99 <   doi = "http://dx.doi.org/10.1063/1.4827055"
100 < }
89 > @article{Wu:044107,
90 >        Author = {Xiongwu Wu and Bernard R. Brooks},
91 >        Date-Added = {2014-06-04 15:12:16 +0000},
92 >        Date-Modified = {2014-06-04 15:12:16 +0000},
93 >        Doi = {10.1063/1.1836733},
94 >        Eid = {044107},
95 >        Journal = jcp,
96 >        Keywords = {Molecular Dynamics Method; Potential Energy Functions},
97 >        Number = {4},
98 >        Numpages = {18},
99 >        Pages = {044107},
100 >        Publisher = {Aip},
101 >        Title = {Isotropic Periodic Sum: A Method for the Calculation of Long-Range Interactions},
102 >        Url = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
103 >        Volume = {122},
104 >        Year = {2005},
105 >        Bdsk-Url-1 = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
106 >        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1836733}}
107  
108 < @article{PaperI,
109 <   author = {Lamichhane, Madan and Newman, Kathie E. and Gezelter, J. Daniel}
110 <   title = "Real space alternatives to the Ewald
111 < Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles",
112 <   journal = "The Journal of Chemical Physics",
113 <   year = "2014",
114 <   volume = "-",
115 <   number = "-",
116 <   pages = "-",
117 < }
108 > @article{Smith82,
109 >        Author = {W. Smith},
110 >        Date-Added = {2014-06-04 15:05:56 +0000},
111 >        Date-Modified = {2014-06-04 15:05:56 +0000},
112 >        Journal = {CCP5 Information quarterly},
113 >        Pages = {13-25},
114 >        Title = {Point multipoles in the \uppercase{E}wald summation},
115 >        Volume = 4,
116 >        Year = 1982}
117 >
118 > @article{Smith98,
119 >        Author = {W. Smith},
120 >        Date-Added = {2014-06-04 15:05:56 +0000},
121 >        Date-Modified = {2014-06-04 15:05:56 +0000},
122 >        Journal = {CCP5 Information Quarterly},
123 >        Pages = {18-30},
124 >        Title = {Point multipoles in the \uppercase{E}wald summation (Revisited)},
125 >        Volume = {46},
126 >        Year = {1998}}
127 >
128 > @article{Ren:2004kx,
129 >        Author = {Ren, Pengyu and Ponder, Jay W.},
130 >        Date-Added = {2014-06-04 13:47:47 +0000},
131 >        Date-Modified = {2014-06-04 13:47:47 +0000},
132 >        Doi = {10.1021/jp0484332},
133 >        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0484332},
134 >        Journal = {The Journal of Physical Chemistry B},
135 >        Number = {35},
136 >        Pages = {13427-13437},
137 >        Title = {Temperature and Pressure Dependence of the AMOEBA Water Model},
138 >        Url = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
139 >        Volume = {108},
140 >        Year = {2004},
141 >        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
142 >        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0484332}}
143  
144 + @article{Ren:2003uq,
145 +        Author = {Ren, Pengyu and Ponder, Jay W.},
146 +        Date-Added = {2014-06-04 13:47:15 +0000},
147 +        Date-Modified = {2014-06-04 13:58:58 +0000},
148 +        Doi = {10.1021/jp027815+},
149 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp027815\%2B},
150 +        Journal = {The Journal of Physical Chemistry B},
151 +        Number = {24},
152 +        Pages = {5933-5947},
153 +        Title = {Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation},
154 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp027815\%2B},
155 +        Volume = {107},
156 +        Year = {2003},
157 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp027815%2B},
158 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp027815+}}
159  
160 + @article{Wang:2013fk,
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162 +        Date-Added = {2014-06-04 13:44:11 +0000},
163 +        Date-Modified = {2014-06-04 13:44:11 +0000},
164 +        Doi = {10.1021/jp403802c},
165 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403802c},
166 +        Journal = {The Journal of Physical Chemistry B},
167 +        Number = {34},
168 +        Pages = {9956-9972},
169 +        Title = {Systematic Improvement of a Classical Molecular Model of Water},
170 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
171 +        Volume = {117},
172 +        Year = {2013},
173 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
174 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403802c}}
175  
176 + @incollection{Wolf95,
177 +        Author = {Wolf, D.},
178 +        Booktitle = {Computer Simulation Studies in Condensed-Matter Physics VIII},
179 +        Date-Added = {2014-05-20 18:53:22 +0000},
180 +        Date-Modified = {2014-05-20 18:53:22 +0000},
181 +        Doi = {10.1007/978-3-642-79991-4_6},
182 +        Editor = {Landau, DavidP. and Mon, K.K. and Sch{\"u}ttler, Heinz-Bernd},
183 +        Isbn = {978-3-642-79993-8},
184 +        Language = {English},
185 +        Pages = {57-68},
186 +        Publisher = {Springer Berlin Heidelberg},
187 +        Series = {Springer Proceedings in Physics},
188 +        Title = {Simulation of Ionic Surfaces from an Absolutely Convergent Solution of the Madelung Problem},
189 +        Url = {http://dx.doi.org/10.1007/978-3-642-79991-4_6},
190 +        Volume = {80},
191 +        Year = {1995},
192 +        Bdsk-Url-1 = {http://dx.doi.org/10.1007/978-3-642-79991-4_6}}
193  
194 + @article{Parry:1976fq,
195 +        Author = {D.E. Parry},
196 +        Date-Added = {2014-05-20 18:44:42 +0000},
197 +        Date-Modified = {2014-05-20 18:44:42 +0000},
198 +        Doi = {http://dx.doi.org/10.1016/0039-6028(76)90102-3},
199 +        Issn = {0039-6028},
200 +        Journal = {Surface Science},
201 +        Key = {tagkey1976195},
202 +        Number = {1},
203 +        Pages = {195},
204 +        Title = {Errata},
205 +        Url = {http://www.sciencedirect.com/science/article/pii/0039602876901023},
206 +        Volume = {54},
207 +        Year = {1976},
208 +        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602876901023},
209 +        Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(76)90102-3}}
210  
211 + @article{Parry:1975if,
212 +        Author = {D.E. Parry},
213 +        Date-Added = {2014-05-20 18:42:44 +0000},
214 +        Date-Modified = {2014-05-20 18:42:44 +0000},
215 +        Doi = {http://dx.doi.org/10.1016/0039-6028(75)90362-3},
216 +        Issn = {0039-6028},
217 +        Journal = {Surface Science},
218 +        Number = {2},
219 +        Pages = {433 - 440},
220 +        Title = {The electrostatic potential in the surface region of an ionic crystal},
221 +        Url = {http://www.sciencedirect.com/science/article/pii/0039602875903623},
222 +        Volume = {49},
223 +        Year = {1975},
224 +        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0039602875903623},
225 +        Bdsk-Url-2 = {http://dx.doi.org/10.1016/0039-6028(75)90362-3}}
226  
227 + @article{Essmann:1995pb,
228 +        Author = {Essmann, Ulrich and Perera, Lalith and Berkowitz, Max L. and Darden, Tom and Lee, Hsing and Pedersen, Lee G.},
229 +        Date-Added = {2014-05-20 17:33:26 +0000},
230 +        Date-Modified = {2014-05-20 17:33:26 +0000},
231 +        Doi = {http://dx.doi.org/10.1063/1.470117},
232 +        Journal = {The Journal of Chemical Physics},
233 +        Number = {19},
234 +        Pages = {8577-8593},
235 +        Title = {A smooth particle mesh Ewald method},
236 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117},
237 +        Volume = {103},
238 +        Year = {1995},
239 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/19/10.1063/1.470117},
240 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470117}}
241 +
242 + @article{Ponder:2010vl,
243 +        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},
244 +        Date-Added = {2014-05-20 17:32:49 +0000},
245 +        Date-Modified = {2014-05-20 17:32:49 +0000},
246 +        Doi = {10.1021/jp910674d},
247 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp910674d},
248 +        Journal = {The Journal of Physical Chemistry B},
249 +        Note = {PMID: 20136072},
250 +        Number = {8},
251 +        Pages = {2549-2564},
252 +        Title = {Current Status of the AMOEBA Polarizable Force Field},
253 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp910674d},
254 +        Volume = {114},
255 +        Year = {2010},
256 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp910674d},
257 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp910674d}}
258 +
259 + @article{Spohr:1997sf,
260 +        Author = {Spohr, E.},
261 +        Date-Added = {2014-05-20 17:32:27 +0000},
262 +        Date-Modified = {2014-05-20 17:32:27 +0000},
263 +        Doi = {http://dx.doi.org/10.1063/1.474295},
264 +        Journal = {The Journal of Chemical Physics},
265 +        Number = {16},
266 +        Pages = {6342-6348},
267 +        Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
268 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/107/16/10.1063/1.474295},
269 +        Volume = {107},
270 +        Year = {1997},
271 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/107/16/10.1063/1.474295},
272 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.474295}}
273 +
274 + @article{Shi:2013ij,
275 +        Author = {Shi, Wei and Luebke, David R.},
276 +        Date-Added = {2014-05-20 17:31:47 +0000},
277 +        Date-Modified = {2014-05-20 17:31:47 +0000},
278 +        Doi = {10.1021/la400226g},
279 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g},
280 +        Journal = {Langmuir},
281 +        Number = {18},
282 +        Pages = {5563-5572},
283 +        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},
284 +        Url = {http://pubs.acs.org/doi/abs/10.1021/la400226g},
285 +        Volume = {29},
286 +        Year = {2013},
287 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/la400226g},
288 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/la400226g}}
289 +
290 + @article{Zahn:2002hc,
291 +        Author = {Zahn, Dirk and Schilling, Bernd and Kast, Stefan M.},
292 +        Date-Added = {2014-05-20 17:31:28 +0000},
293 +        Date-Modified = {2014-05-20 17:31:28 +0000},
294 +        Doi = {10.1021/jp025949h},
295 +        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp025949h},
296 +        Journal = {The Journal of Physical Chemistry B},
297 +        Number = {41},
298 +        Pages = {10725-10732},
299 +        Title = {Enhancement of the Wolf Damped Coulomb Potential:  Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation},
300 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp025949h},
301 +        Volume = {106},
302 +        Year = {2002},
303 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp025949h},
304 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp025949h}}
305 +
306 + @article{Rhee:1989kl,
307 +        Author = {Rhee, Y.-J. and Halley, J. W. and Hautman, Joseph and Rahman, A.},
308 +        Date-Added = {2014-05-20 17:29:57 +0000},
309 +        Date-Modified = {2014-05-20 17:29:59 +0000},
310 +        Doi = {10.1103/PhysRevB.40.36},
311 +        Issue = {1},
312 +        Journal = {Phys. Rev. B},
313 +        Month = {Jul},
314 +        Numpages = {0},
315 +        Pages = {36--42},
316 +        Publisher = {American Physical Society},
317 +        Title = {Ewald methods in molecular dynamics for systems of finite extent in one of three dimensions},
318 +        Url = {http://link.aps.org/doi/10.1103/PhysRevB.40.36},
319 +        Volume = {40},
320 +        Year = {1989},
321 +        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevB.40.36},
322 +        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.40.36}}
323 +
324 + @article{Yeh:1999oq,
325 +        Author = {Yeh, In-Chul and Berkowitz, Max L.},
326 +        Date-Added = {2014-05-20 17:29:25 +0000},
327 +        Date-Modified = {2014-05-20 17:29:25 +0000},
328 +        Doi = {http://dx.doi.org/10.1063/1.479595},
329 +        Journal = {The Journal of Chemical Physics},
330 +        Number = {7},
331 +        Pages = {3155-3162},
332 +        Title = {Ewald summation for systems with slab geometry},
333 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595},
334 +        Volume = {111},
335 +        Year = {1999},
336 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595},
337 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.479595}}
338 +
339 + @article{Wolf:1999dn,
340 +        Author = {Wolf, D. and Keblinski, P. and Phillpot, S. R. and Eggebrecht, J.},
341 +        Date-Added = {2014-05-20 17:28:54 +0000},
342 +        Date-Modified = {2014-05-20 17:28:54 +0000},
343 +        Doi = {http://dx.doi.org/10.1063/1.478738},
344 +        Journal = {The Journal of Chemical Physics},
345 +        Number = {17},
346 +        Pages = {8254-8282},
347 +        Title = {Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation},
348 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738},
349 +        Volume = {110},
350 +        Year = {1999},
351 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/110/17/10.1063/1.478738},
352 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.478738}}
353 +
354 + @article{Kannam:2012rr,
355 +        Author = {Kannam, Sridhar Kumar and Todd, B. D. and Hansen, J. S. and Daivis, Peter J.},
356 +        Date-Added = {2014-05-20 17:28:19 +0000},
357 +        Date-Modified = {2014-05-20 17:28:19 +0000},
358 +        Doi = {http://dx.doi.org/10.1063/1.4730167},
359 +        Eid = 244704,
360 +        Journal = {The Journal of Chemical Physics},
361 +        Number = {24},
362 +        Pages = {-},
363 +        Title = {Interfacial slip friction at a fluid-solid cylindrical boundary},
364 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167},
365 +        Volume = {136},
366 +        Year = {2012},
367 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/136/24/10.1063/1.4730167},
368 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4730167}}
369 +
370 + @article{Fennell:2006lq,
371 +        Author = {Fennell, Christopher J. and Gezelter, J. Daniel},
372 +        Date-Added = {2014-05-20 17:27:55 +0000},
373 +        Date-Modified = {2014-05-20 17:27:55 +0000},
374 +        Doi = {http://dx.doi.org/10.1063/1.2206581},
375 +        Eid = 234104,
376 +        Journal = {The Journal of Chemical Physics},
377 +        Number = {23},
378 +        Pages = {-},
379 +        Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
380 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581},
381 +        Volume = {124},
382 +        Year = {2006},
383 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/124/23/10.1063/1.2206581},
384 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2206581}}
385 +
386 + @article{Darden:1993pd,
387 +        Author = {Darden, Tom and York, Darrin and Pedersen, Lee},
388 +        Date-Added = {2014-05-20 17:27:18 +0000},
389 +        Date-Modified = {2014-05-20 17:27:18 +0000},
390 +        Doi = {http://dx.doi.org/10.1063/1.464397},
391 +        Journal = {The Journal of Chemical Physics},
392 +        Number = {12},
393 +        Pages = {10089-10092},
394 +        Title = {Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems},
395 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397},
396 +        Volume = {98},
397 +        Year = {1993},
398 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/98/12/10.1063/1.464397},
399 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.464397}}
400 +
401 + @article{Clarke:1986eu,
402 +        Author = {Clarke, J. H. R. and Smith, W. and Woodcock, L. V.},
403 +        Date-Added = {2014-05-20 17:26:40 +0000},
404 +        Date-Modified = {2014-05-20 17:26:40 +0000},
405 +        Doi = {http://dx.doi.org/10.1063/1.450391},
406 +        Journal = {The Journal of Chemical Physics},
407 +        Number = {4},
408 +        Pages = {2290-2294},
409 +        Title = {Short range effective potentials for ionic fluids},
410 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391},
411 +        Volume = {84},
412 +        Year = {1986},
413 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/84/4/10.1063/1.450391},
414 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.450391}}
415 +
416 + @article{Fukuda:2013sf,
417 +        Author = {Fukuda, Ikuo},
418 +        Date-Added = {2014-05-20 17:25:01 +0000},
419 +        Date-Modified = {2014-05-20 17:25:01 +0000},
420 +        Doi = {http://dx.doi.org/10.1063/1.4827055},
421 +        Eid = 174107,
422 +        Journal = {The Journal of Chemical Physics},
423 +        Number = {17},
424 +        Pages = {-},
425 +        Title = {Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system},
426 +        Url = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
427 +        Volume = {139},
428 +        Year = {2013},
429 +        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
430 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4827055}}
431 +
432 + @article{Woodcock75,
433 +        Author = {Woodcock, LV},
434 +        Journal = {Vol. 3Plenum, New York},
435 +        Pages = {1},
436 +        Title = {Advances in molten salt chemistry},
437 +        Year = {1975}}
438 +
439 + @article{Takada93,
440 +        Author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
441 +        Journal = {Journal of computational chemistry},
442 +        Number = {7},
443 +        Pages = {867--878},
444 +        Publisher = {Wiley Online Library},
445 +        Title = {Efficient calculations of Coulombic interactions in biomolecular simulations with periodic boundary conditions},
446 +        Volume = {14},
447 +        Year = {1993}}
448 +
449 + @article{Gunsteren94,
450 +        Author = {Luty, Brock A and Davis, Malcolm E and Tironi, Ilario G and Van Gunsteren, Wilfred F},
451 +        Journal = {Molecular Simulation},
452 +        Number = {1},
453 +        Pages = {11--20},
454 +        Publisher = {Taylor \& Francis},
455 +        Title = {A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems},
456 +        Volume = {14},
457 +        Year = {1994}}
458 +
459 + @article{Gunsteren95,
460 +        Author = {Luty, Brock A and Tironi, Ilario G and van Gunsteren, Wilfred F},
461 +        Journal = {The Journal of chemical physics},
462 +        Number = {8},
463 +        Pages = {3014--3021},
464 +        Publisher = {AIP Publishing},
465 +        Title = {Lattice-sum methods for calculating electrostatic interactions in molecular simulations},
466 +        Volume = {103},
467 +        Year = {1995}}
468 +
469 + @article{Clarke77,
470 +        Author = {Heyes, David M and Barber, M and Clarke, JHR},
471 +        Journal = {Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics},
472 +        Number = {7},
473 +        Pages = {1485--1496},
474 +        Publisher = {Royal Society of Chemistry},
475 +        Title = {Molecular dynamics computer simulation of surface properties of crystalline potassium chloride},
476 +        Volume = {73},
477 +        Year = {1977}}
478 +
479 + @article{Perram79,
480 +        Author = {De Leeuw, Simon W and Perram, John W},
481 +        Journal = {Molecular Physics},
482 +        Number = {4},
483 +        Pages = {1313--1322},
484 +        Publisher = {Taylor \& Francis},
485 +        Title = {Electrostatic lattice sums for semi-infinite lattices},
486 +        Volume = {37},
487 +        Year = {1979}}
488 +
489 + @article{Wolf92,
490 +        Author = {Wolf, Dieter},
491 +        Journal = {Physical review letters},
492 +        Number = {22},
493 +        Pages = {3315--3318},
494 +        Title = {Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem},
495 +        Volume = {68},
496 +        Year = {1992}}
497 +
498 + @article{Acevedo13,
499 +        Author = {McCann, Billy W and Acevedo, Orlando},
500 +        Journal = {Journal of Chemical Theory and Computation},
501 +        Number = {2},
502 +        Pages = {944--950},
503 +        Publisher = {American Chemical Society},
504 +        Title = {Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids},
505 +        Volume = {9},
506 +        Year = {2013}}
507 +
508 + @article{Space12,
509 +        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},
510 +        Journal = {The Journal of Physical Chemistry C},
511 +        Number = {29},
512 +        Pages = {15538--15549},
513 +        Publisher = {ACS Publications},
514 +        Title = {Simulation of the Mechanism of Gas Sorption in a Metal--Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61},
515 +        Volume = {116},
516 +        Year = {2012}}
517 +
518 + @article{English08,
519 +        Author = {English, Niall J},
520 +        Journal = {Molecular Physics},
521 +        Number = {15},
522 +        Pages = {1887--1898},
523 +        Publisher = {Taylor \& Francis},
524 +        Title = {Effect of electrostatics techniques on the estimation of thermal conductivity via equilibrium molecular dynamics simulation: application to methane hydrate},
525 +        Volume = {106},
526 +        Year = {2008}}
527 +
528 + @article{Lawrence13,
529 +        Author = {Louden, P and Schoenborn, R and Lawrence, CP},
530 +        Journal = {Fluid Phase Equilibria},
531 +        Pages = {83--86},
532 +        Publisher = {Elsevier},
533 +        Title = {Molecular dynamics simulations of the condensation coefficient of water},
534 +        Volume = {349},
535 +        Year = {2013}}
536 +
537 + @inproceedings{Vergne13,
538 +        Author = {Tokumasu, Takashi and Meurisse, Marie-H{\'e}l{\`e}ne and Fillot, Nicolas and Vergne, Philippe and others},
539 +        Booktitle = {tribo-lyon2013 Conference},
540 +        Title = {Molecular Dynamics Study of Lubrication Phenomena of Nanoscale Liquid Bridge between Surfaces},
541 +        Year = {2013}}
542 +
543 + @article{Ren06,
544 +        Author = {Golubkov, Pavel A and Ren, Pengyu},
545 +        Journal = {The Journal of chemical physics},
546 +        Number = {6},
547 +        Pages = {064103},
548 +        Publisher = {AIP Publishing},
549 +        Title = {Generalized coarse-grained model based on point multipole and Gay-Berne potentials},
550 +        Volume = {125},
551 +        Year = {2006}}
552 +
553 + @article{Essex10,
554 +        Author = {Orsi, Mario and Michel, Julien and Essex, Jonathan W},
555 +        Journal = {Journal of Physics: Condensed Matter},
556 +        Number = {15},
557 +        Pages = {155106},
558 +        Publisher = {IOP Publishing},
559 +        Title = {Coarse-grain modelling of DMPC and DOPC lipid bilayers},
560 +        Volume = {22},
561 +        Year = {2010}}
562 +
563 + @article{Essex11,
564 +        Author = {Orsi, Mario and Essex, Jonathan W},
565 +        Journal = {PloS one},
566 +        Number = {12},
567 +        Pages = {e28637},
568 +        Publisher = {Public Library of Science},
569 +        Title = {The ELBA force field for coarse-grain modeling of lipid membranes},
570 +        Volume = {6},
571 +        Year = {2011}}
572 +
573 + @article{Ichiye10_1,
574 +        Author = {Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko},
575 +        Journal = {Chemical physics letters},
576 +        Number = {4},
577 +        Pages = {218--223},
578 +        Publisher = {Elsevier},
579 +        Title = {Solvation of glucose, trehalose, and sucrose by the soft-sticky dipole--quadrupole--octupole water model},
580 +        Volume = {491},
581 +        Year = {2010}}
582 +
583 + @article{Ichiye10_2,
584 +        Author = {Te, Jerez A and Ichiye, Toshiko},
585 +        Journal = {The Journal of chemical physics},
586 +        Number = {11},
587 +        Pages = {114511},
588 +        Publisher = {AIP Publishing},
589 +        Title = {Temperature and pressure dependence of the optimized soft-sticky dipole-quadrupole-octupole water model},
590 +        Volume = {132},
591 +        Year = {2010}}
592 +
593 + @article{Ichiye10_3,
594 +        Author = {Te, Jerez A and Ichiye, Toshiko},
595 +        Journal = {Chemical physics letters},
596 +        Number = {4},
597 +        Pages = {219--225},
598 +        Publisher = {Elsevier},
599 +        Title = {Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole--quadrupole--octupole water model},
600 +        Volume = {499},
601 +        Year = {2010}}
602 +
603 + @article{Gordon07,
604 +        Author = {Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W},
605 +        Journal = {The Journal of chemical physics},
606 +        Number = {12},
607 +        Pages = {124114},
608 +        Publisher = {AIP Publishing},
609 +        Title = {Polarizable atomic multipole solutes in a Poisson-Boltzmann continuum},
610 +        Volume = {126},
611 +        Year = {2007}}
612 +
613 + @article{Smith80,
614 +        Abstract = {Modern standard reference for the Ewald sum.},
615 +        Added-At = {2007-06-15T17:33:15.000+0200},
616 +        Author = {{de Leeuw}, Simon W. and Perram, John W. and Smith, E. R.},
617 +        Biburl = {http://www.bibsonomy.org/bibtex/28ddf5ac6538eb4a6426790403f7c193f/kaigrass},
618 +        Interhash = {f6d7bd194ef65c5f7142d93eef865ea1},
619 +        Intrahash = {8ddf5ac6538eb4a6426790403f7c193f},
620 +        Journal = {Proc. R. Soc. Lond. A},
621 +        Keywords = {Ewald correction dipole sum,},
622 +        Pages = {27--56},
623 +        Timestamp = {2007-06-15T17:33:15.000+0200},
624 +        Title = {Simulation of electrostatic systems in periodic boundary conditions. {I}. Lattice sums and dielectric constants},
625 +        Volume = 373,
626 +        Year = 1980}
627 +
628 + @article{Lacman65,
629 +        Author = {Lacman, R.},
630 +        Journal = {Colloq. Int. CNRS},
631 +        Pages = {195},
632 +        Volume = 152,
633 +        Year = 1965}
634 +
635 + @article{PaperI,
636 +        Author = {Lamichhane, Madan and Gezelter, J. Daniel and Newman, Kathie E. },
637 +        Date-Modified = {2014-06-04 15:14:05 +0000},
638 +        Journal = {The Journal of Chemical Physics},
639 +        Number = {-},
640 +        Pages = {-},
641 +        Title = {Real space alternatives to the Ewald Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles},
642 +        Volume = {-},
643 +        Year = {2014}}
644 +
645 + @article{fisher53,
646 +        Author = {Fisher, Ronald},
647 +        Doi = {10.1098/rspa.1953.0064},
648 +        Eprint = {http://rspa.royalsocietypublishing.org/content/217/1130/295.full.pdf+html},
649 +        Journal = {Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences},
650 +        Number = {1130},
651 +        Pages = {295-305},
652 +        Title = {Dispersion on a Sphere},
653 +        Url = {http://rspa.royalsocietypublishing.org/content/217/1130/295.abstract},
654 +        Volume = {217},
655 +        Year = {1953},
656 +        Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/217/1130/295.abstract},
657 +        Bdsk-Url-2 = {http://dx.doi.org/10.1098/rspa.1953.0064}}
658 +
659 + @article{Allen91,
660 +        Author = {Allen, F. H. and Doyle, M. J. and Taylor, R.},
661 +        Doi = {10.1107/S0108768190010357},
662 +        Journal = {Acta Crystallographica Section B},
663 +        Month = {Feb},
664 +        Number = {1},
665 +        Pages = {29--40},
666 +        Title = {{Automated conformational analysis from crystallographic data. 1. A symmetry-modified single-linkage clustering algorithm for three-dimensional pattern recognition}},
667 +        Url = {http://dx.doi.org/10.1107/S0108768190010357},
668 +        Volume = {47},
669 +        Year = {1991},
670 +        Bdsk-Url-1 = {http://dx.doi.org/10.1107/S0108768190010357}}

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