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Revision 4214 by gezelter, Wed Sep 10 21:06:56 2014 UTC

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4  
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10  
11   @string{cpl = {Chem. Phys. Lett.}}
12  
13 + @string{jcp = {J. Chem. Phys.}}
14 +
15   @string{jctc = {J. Chem. Theory Comput.}}
16  
17   @string{jpcb = {J. Phys. Chem. B}}
# Line 17 | Line 19
19   @string{jpcc = {J. Phys. Chem. C}}
20  
21   @string{mp = {Mol. Phys.}}
22 +
23 + @string{prl = {Phys. Rev. Lett.}}
24 +
25 +
26 + @article{Dullweber1997,
27 +        Author = {A. Dullweber and B. Leimkuhler and R. McLachlan},
28 +        Date-Added = {2014-08-18 19:01:19 +0000},
29 +        Date-Modified = {2014-08-18 19:01:19 +0000},
30 +        Journal = jcp,
31 +        Number = 15,
32 +        Pages = {5840-5851},
33 +        Title = {Symplectic splitting methods for rigid body molecular dynamics},
34 +        Volume = 107,
35 +        Year = 1997}
36 +
37 + @misc{supplemental,
38 +        Date-Added = {2014-08-08 14:43:15 +0000},
39 +        Date-Modified = {2014-08-08 14:43:38 +0000},
40 +        Title = {See Supplementary Material Document No. \underline{\hspace{1in}} for XXX.}}
41 +
42 + @article{Izvekov:2008wo,
43 +        Abstract = {A short-range effective potential for long-range electrostatic interactions in homogeneously disordered condensed phase systems has been determined with a novel approach to coarse-graining in interaction space. As opposed to coarse-graining the system resolution, this approach "coarsens" the system's interactions by mapping multiple configurations of an accurate long-range atomistic potential onto a more efficient, short-range effective potential with a force-matching (FM) method. Developing an empirical potential in this manner is fundamentally different from existing strategies because it utilizes condensed-phase (as opposed to gas-phase) atomistic interactions to determine general pair potentials defined on distance meshes (as opposed to fitting predetermined functional forms). The resulting short-range (similar to 10 angstrom) effective potential reproduces structural, dynamical, and many thermodynamic properties of liquid water, ions in water, and hydrophobes in water, with unprecedented accuracy. The effective potential is also shown to be transferable to a nonaqueous molten salt system. With continued development, such effective potentials may provide an accurate and highly efficient alternative to Ewald-based long-range electrostatics methods.},
44 +        Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
45 +        Author = {Izvekov, Sergei and Swanson, Jessica M. J. and Voth, Gregory A.},
46 +        Date = {APR 17 2008},
47 +        Date-Added = {2014-08-08 14:42:22 +0000},
48 +        Date-Modified = {2014-08-08 14:42:22 +0000},
49 +        Doi = {DOI 10.1021/jp710339n},
50 +        Journal = jpcb,
51 +        Pages = {4711-4724},
52 +        Publisher = {AMER CHEMICAL SOC},
53 +        Timescited = {0},
54 +        Title = {Coarse-graining in interaction space: A systematic approach for replacing long-range electrostatics with short-range Potentials},
55 +        Volume = {112},
56 +        Year = {2008},
57 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp710339n}}
58 +
59 + @article{Impey82,
60 +        Author = {R.~W. Impey and P.~A. Madden and I.~R. McDonald},
61 +        Date-Added = {2014-08-08 14:29:07 +0000},
62 +        Date-Modified = {2014-08-08 14:29:07 +0000},
63 +        Journal = mp,
64 +        Number = {3},
65 +        Pages = {513-539},
66 +        Title = {Spectroscopic and transport properties of water: \uppercase{M}odel calculations and the interpretation of experimental results},
67 +        Volume = {46},
68 +        Year = {1982}}
69 +
70 + @article{Perram88,
71 +        Author = {J.~W. Perram and H.~G. Petersen and S.~W. {de Leeuw}},
72 +        Date-Added = {2014-06-06 15:36:28 +0000},
73 +        Date-Modified = {2014-06-06 15:36:28 +0000},
74 +        Journal = mp,
75 +        Pages = {875-893},
76 +        Title = {An algorithm for the simulation of condensed matter that grows as the 3/2 power of the number of particles},
77 +        Volume = {65},
78 +        Year = {1988}}
79 +
80 + @book{openmd,
81 +        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},
82 +        Date-Added = {2014-06-06 15:16:05 +0000},
83 +        Date-Modified = {2014-06-06 15:18:03 +0000},
84 +        Publisher = {An open source molecular dynamics engine},
85 +        Title = {OpenMD},
86 +        Url = {http://openmd.org (accessed 11/13/2013)},
87 +        Year = {version 2.2, {\tt http://openmd.org} (accessed 4/17/2014)},
88 +        Bdsk-Url-1 = {http://openmd.org%20(accessed%2011/13/2013)}}
89 +
90 + @article{Nagai01081960,
91 +        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.},
92 +        Author = {Nagai, Ojiro and Nakamura, Tuto},
93 +        Date-Added = {2014-06-04 18:33:25 +0000},
94 +        Date-Modified = {2014-06-04 18:33:25 +0000},
95 +        Doi = {10.1143/PTP.24.432},
96 +        Journal = {Progress of Theoretical Physics},
97 +        Number = {2},
98 +        Pages = {432-454},
99 +        Title = {Quadrupole Interaction in Crystals},
100 +        Url = {http://ptp.oxfordjournals.org/content/24/2/432.abstract},
101 +        Volume = {24},
102 +        Year = {1960},
103 +        Bdsk-Url-1 = {http://ptp.oxfordjournals.org/content/24/2/432.abstract},
104 +        Bdsk-Url-2 = {http://dx.doi.org/10.1143/PTP.24.432}}
105 +
106 + @article{Nagai01091963,
107 +        Author = {Nagai, Ojiro and Nakamura, Tuto},
108 +        Date-Added = {2014-06-04 18:33:25 +0000},
109 +        Date-Modified = {2014-06-04 18:33:25 +0000},
110 +        Doi = {10.1143/PTP.30.412a},
111 +        Journal = {Progress of Theoretical Physics},
112 +        Number = {3},
113 +        Pages = {412},
114 +        Title = {Quadrupole Interaction in Crystals},
115 +        Url = {http://ptp.oxfordjournals.org/content/30/3/412.1.short},
116 +        Volume = {30},
117 +        Year = {1963},
118 +        Bdsk-Url-1 = {http://ptp.oxfordjournals.org/content/30/3/412.1.short},
119 +        Bdsk-Url-2 = {http://dx.doi.org/10.1143/PTP.30.412a}}
120 +
121 + @article{LT,
122 +        Author = {Luttinger, J. M. and Tisza, L.},
123 +        Date-Added = {2014-06-04 18:33:16 +0000},
124 +        Date-Modified = {2014-06-04 18:33:16 +0000},
125 +        Doi = {10.1103/PhysRev.70.954},
126 +        Issue = {11-12},
127 +        Journal = {Phys. Rev.},
128 +        Month = {Dec},
129 +        Pages = {954--964},
130 +        Publisher = {American Physical Society},
131 +        Title = {Theory of Dipole Interaction in Crystals},
132 +        Url = {http://link.aps.org/doi/10.1103/PhysRev.70.954},
133 +        Volume = {70},
134 +        Year = {1946},
135 +        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.70.954},
136 +        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.70.954}}
137 +
138 + @article{LT2,
139 +        Author = {Luttinger, J. M. and Tisza, Laszo},
140 +        Date-Added = {2014-06-04 18:33:16 +0000},
141 +        Date-Modified = {2014-06-04 18:33:16 +0000},
142 +        Doi = {10.1103/PhysRev.72.257},
143 +        Issue = {3},
144 +        Journal = {Phys. Rev.},
145 +        Month = {Aug},
146 +        Pages = {257--257},
147 +        Publisher = {American Physical Society},
148 +        Title = {Errata: Theory of Dipole Interaction in Crystals [Phys. Rev. 70, 954 (1946)]},
149 +        Url = {http://link.aps.org/doi/10.1103/PhysRev.72.257},
150 +        Volume = {72},
151 +        Year = {1947},
152 +        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.72.257},
153 +        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.72.257}}
154 +
155 + @article{Sauer,
156 +        Author = {Sauer, J. A.},
157 +        Date-Added = {2014-06-04 18:33:04 +0000},
158 +        Date-Modified = {2014-06-04 18:33:04 +0000},
159 +        Doi = {10.1103/PhysRev.57.142},
160 +        Issue = {2},
161 +        Journal = {Phys. Rev.},
162 +        Pages = {142--146},
163 +        Publisher = {American Physical Society},
164 +        Title = {Magnetic Energy Constants of Dipolar Lattices},
165 +        Url = {http://link.aps.org/doi/10.1103/PhysRev.57.142},
166 +        Volume = {57},
167 +        Year = {1940},
168 +        Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRev.57.142},
169 +        Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRev.57.142}}
170 +
171 + @article{Chen:2004du,
172 +        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.},
173 +        Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
174 +        Author = {Chen, YG and Kaur, C and Weeks, JD},
175 +        Date = {DEC 23 2004},
176 +        Date-Added = {2014-06-04 15:12:54 +0000},
177 +        Date-Modified = {2014-06-04 15:12:54 +0000},
178 +        Doi = {DOI 10.1021/jp0469261},
179 +        Journal = jpcb,
180 +        Pages = {19874-19884},
181 +        Publisher = {AMER CHEMICAL SOC},
182 +        Timescited = {5},
183 +        Title = {Connecting systems with short and long ranged interactions: Local molecular field theory for ionic fluids},
184 +        Volume = {108},
185 +        Year = {2004},
186 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp0469261}}
187 +
188 + @article{Chen:2006ii,
189 +        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.},
190 +        Address = {2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA},
191 +        Author = {Chen, YG and Weeks, JD},
192 +        Date = {MAY 16 2006},
193 +        Date-Added = {2014-06-04 15:12:54 +0000},
194 +        Date-Modified = {2014-06-04 15:12:54 +0000},
195 +        Doi = {DOI 10.1073/pnas.0600282103},
196 +        Journal = pnas,
197 +        Keywords = {effective short-ranged model; ion pairing; mean field theory; Poission-Boltzmann},
198 +        Pages = {7560-7565},
199 +        Publisher = {NATL ACAD SCIENCES},
200 +        Timescited = {4},
201 +        Title = {Local molecular field theory for effective attractions between like charged objects in systems with strong Coulomb interactions},
202 +        Volume = {103},
203 +        Year = {2006},
204 +        Bdsk-Url-1 = {http://dx.doi.org/10.1073/pnas.0600282103}}
205 +
206 + @article{Denesyuk:2008ez,
207 +        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.},
208 +        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
209 +        Author = {Denesyuk, Natalia A. and Weeks, John D.},
210 +        Date = {MAR 28 2008},
211 +        Date-Added = {2014-06-04 15:12:54 +0000},
212 +        Date-Modified = {2014-06-04 15:12:54 +0000},
213 +        Eid = {124109},
214 +        Journal = jcp,
215 +        Pages = {-},
216 +        Publisher = {AMER INST PHYSICS},
217 +        Timescited = {0},
218 +        Title = {A new approach for efficient simulation of {C}oulomb interactions in ionic fluids},
219 +        Volume = {128},
220 +        Year = {2008},
221 +        Bdsk-Url-1 = {http://dx.doi.org/124109}}
222 +
223 + @article{Rodgers:2006nw,
224 +        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.},
225 +        Address = {ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA},
226 +        Author = {Rodgers, Jocelyn M. and Kaur, Charanbir and Chen, Yng-Gwei and Weeks, John D.},
227 +        Date = {SEP 1 2006},
228 +        Date-Added = {2014-06-04 15:12:54 +0000},
229 +        Date-Modified = {2014-06-04 15:12:54 +0000},
230 +        Eid = {097801},
231 +        Journal = prl,
232 +        Pages = {-},
233 +        Publisher = {AMERICAN PHYSICAL SOC},
234 +        Timescited = {1},
235 +        Title = {Attraction between like-charged walls: Short-ranged simulations using local molecular field theory},
236 +        Volume = {97},
237 +        Year = {2006},
238 +        Bdsk-Url-1 = {http://dx.doi.org/097801}}
239 +
240 + @article{Wu:044107,
241 +        Author = {Xiongwu Wu and Bernard R. Brooks},
242 +        Date-Added = {2014-06-04 15:12:16 +0000},
243 +        Date-Modified = {2014-06-04 15:12:16 +0000},
244 +        Doi = {10.1063/1.1836733},
245 +        Eid = {044107},
246 +        Journal = jcp,
247 +        Keywords = {Molecular Dynamics Method; Potential Energy Functions},
248 +        Number = {4},
249 +        Numpages = {18},
250 +        Pages = {044107},
251 +        Publisher = {Aip},
252 +        Title = {Isotropic Periodic Sum: A Method for the Calculation of Long-Range Interactions},
253 +        Url = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
254 +        Volume = {122},
255 +        Year = {2005},
256 +        Bdsk-Url-1 = {Http://Link.Aip.Org/Link/?jcp/122/044107/1},
257 +        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1836733}}
258 +
259 + @article{Smith82,
260 +        Author = {W. Smith},
261 +        Date-Added = {2014-06-04 15:05:56 +0000},
262 +        Date-Modified = {2014-06-04 15:05:56 +0000},
263 +        Journal = {CCP5 Information quarterly},
264 +        Pages = {13-25},
265 +        Title = {Point multipoles in the \uppercase{E}wald summation},
266 +        Volume = 4,
267 +        Year = 1982}
268 +
269 + @article{Smith98,
270 +        Author = {W. Smith},
271 +        Date-Added = {2014-06-04 15:05:56 +0000},
272 +        Date-Modified = {2014-06-04 15:05:56 +0000},
273 +        Journal = {CCP5 Information Quarterly},
274 +        Pages = {18-30},
275 +        Title = {Point multipoles in the \uppercase{E}wald summation (Revisited)},
276 +        Volume = {46},
277 +        Year = {1998}}
278 +
279 + @article{Ren:2004kx,
280 +        Author = {Ren, Pengyu and Ponder, Jay W.},
281 +        Date-Added = {2014-06-04 13:47:47 +0000},
282 +        Date-Modified = {2014-06-04 13:47:47 +0000},
283 +        Doi = {10.1021/jp0484332},
284 +        Journal = jpcb,
285 +        Number = {35},
286 +        Pages = {13427-13437},
287 +        Title = {Temperature and Pressure Dependence of the AMOEBA Water Model},
288 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
289 +        Volume = {108},
290 +        Year = {2004},
291 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp0484332},
292 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp0484332}}
293  
294 + @article{Ren:2003uq,
295 +        Author = {Ren, Pengyu and Ponder, Jay W.},
296 +        Date-Added = {2014-06-04 13:47:15 +0000},
297 +        Date-Modified = {2014-06-04 13:58:58 +0000},
298 +        Doi = {10.1021/jp027815+},
299 +        Journal = jpcb,
300 +        Number = {24},
301 +        Pages = {5933-5947},
302 +        Title = {Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation},
303 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp027815\%2B},
304 +        Volume = {107},
305 +        Year = {2003},
306 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp027815%2B},
307 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp027815+}}
308  
309 + @article{Wang:2013fk,
310 +        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.},
311 +        Date-Added = {2014-06-04 13:44:11 +0000},
312 +        Date-Modified = {2014-06-04 13:44:11 +0000},
313 +        Doi = {10.1021/jp403802c},
314 +        Journal = jpcb,
315 +        Number = {34},
316 +        Pages = {9956-9972},
317 +        Title = {Systematic Improvement of a Classical Molecular Model of Water},
318 +        Url = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
319 +        Volume = {117},
320 +        Year = {2013},
321 +        Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp403802c},
322 +        Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp403802c}}
323 +
324   @incollection{Wolf95,
325          Author = {Wolf, D.},
326          Booktitle = {Computer Simulation Studies in Condensed-Matter Physics VIII},
# Line 75 | Line 377
377          Date-Added = {2014-05-20 17:33:26 +0000},
378          Date-Modified = {2014-05-20 17:33:26 +0000},
379          Doi = {http://dx.doi.org/10.1063/1.470117},
380 <        Journal = {The Journal of Chemical Physics},
380 >        Journal = jcp,
381          Number = {19},
382          Pages = {8577-8593},
383          Title = {A smooth particle mesh Ewald method},
# Line 90 | Line 392
392          Date-Added = {2014-05-20 17:32:49 +0000},
393          Date-Modified = {2014-05-20 17:32:49 +0000},
394          Doi = {10.1021/jp910674d},
395 <        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp910674d},
94 <        Journal = {The Journal of Physical Chemistry B},
395 >        Journal = jpcb,
396          Note = {PMID: 20136072},
397          Number = {8},
398          Pages = {2549-2564},
# Line 107 | Line 408
408          Date-Added = {2014-05-20 17:32:27 +0000},
409          Date-Modified = {2014-05-20 17:32:27 +0000},
410          Doi = {http://dx.doi.org/10.1063/1.474295},
411 <        Journal = {The Journal of Chemical Physics},
411 >        Journal = jcp,
412          Number = {16},
413          Pages = {6342-6348},
414          Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
# Line 122 | Line 423
423          Date-Added = {2014-05-20 17:31:47 +0000},
424          Date-Modified = {2014-05-20 17:31:47 +0000},
425          Doi = {10.1021/la400226g},
125 –        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g},
426          Journal = {Langmuir},
427          Number = {18},
428          Pages = {5563-5572},
# Line 138 | Line 438
438          Date-Added = {2014-05-20 17:31:28 +0000},
439          Date-Modified = {2014-05-20 17:31:28 +0000},
440          Doi = {10.1021/jp025949h},
441 <        Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp025949h},
142 <        Journal = {The Journal of Physical Chemistry B},
441 >        Journal = jpcb,
442          Number = {41},
443          Pages = {10725-10732},
444          Title = {Enhancement of the Wolf Damped Coulomb Potential:  Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation},
# Line 172 | Line 471
471          Date-Added = {2014-05-20 17:29:25 +0000},
472          Date-Modified = {2014-05-20 17:29:25 +0000},
473          Doi = {http://dx.doi.org/10.1063/1.479595},
474 <        Journal = {The Journal of Chemical Physics},
474 >        Journal = jcp,
475          Number = {7},
476          Pages = {3155-3162},
477          Title = {Ewald summation for systems with slab geometry},
# Line 187 | Line 486
486          Date-Added = {2014-05-20 17:28:54 +0000},
487          Date-Modified = {2014-05-20 17:28:54 +0000},
488          Doi = {http://dx.doi.org/10.1063/1.478738},
489 <        Journal = {The Journal of Chemical Physics},
489 >        Journal = jcp,
490          Number = {17},
491          Pages = {8254-8282},
492          Title = {Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation},
# Line 203 | Line 502
502          Date-Modified = {2014-05-20 17:28:19 +0000},
503          Doi = {http://dx.doi.org/10.1063/1.4730167},
504          Eid = 244704,
505 <        Journal = {The Journal of Chemical Physics},
505 >        Journal = jcp,
506          Number = {24},
507          Pages = {-},
508          Title = {Interfacial slip friction at a fluid-solid cylindrical boundary},
# Line 219 | Line 518
518          Date-Modified = {2014-05-20 17:27:55 +0000},
519          Doi = {http://dx.doi.org/10.1063/1.2206581},
520          Eid = 234104,
521 <        Journal = {The Journal of Chemical Physics},
521 >        Journal = jcp,
522          Number = {23},
523          Pages = {-},
524          Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
# Line 234 | Line 533
533          Date-Added = {2014-05-20 17:27:18 +0000},
534          Date-Modified = {2014-05-20 17:27:18 +0000},
535          Doi = {http://dx.doi.org/10.1063/1.464397},
536 <        Journal = {The Journal of Chemical Physics},
536 >        Journal = jcp,
537          Number = {12},
538          Pages = {10089-10092},
539          Title = {Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems},
# Line 249 | Line 548
548          Date-Added = {2014-05-20 17:26:40 +0000},
549          Date-Modified = {2014-05-20 17:26:40 +0000},
550          Doi = {http://dx.doi.org/10.1063/1.450391},
551 <        Journal = {The Journal of Chemical Physics},
551 >        Journal = jcp,
552          Number = {4},
553          Pages = {2290-2294},
554          Title = {Short range effective potentials for ionic fluids},
# Line 265 | Line 564
564          Date-Modified = {2014-05-20 17:25:01 +0000},
565          Doi = {http://dx.doi.org/10.1063/1.4827055},
566          Eid = 174107,
567 <        Journal = {The Journal of Chemical Physics},
567 >        Journal = jcp,
568          Number = {17},
569          Pages = {-},
570          Title = {Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system},
# Line 275 | Line 574
574          Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
575          Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4827055}}
576  
577 < @article{Woodcock75,
578 <        Author = {Woodcock, LV},
579 <        Journal = {Vol. 3Plenum, New York},
580 <        Pages = {1},
581 <        Title = {Advances in molten salt chemistry},
582 <        Year = {1975}}
577 > @incollection{Woodcock75,
578 >        Author = {Woodcock, L.V.},
579 >        Booktitle = {Advances in Molten Salt Chemistry},
580 >        Doi = {10.1007/978-1-4615-8270-0_1},
581 >        Editor = {Braunstein, J. and Mamantov, Gleb and Smith, G.P.},
582 >        Isbn = {978-1-4615-8272-4},
583 >        Language = {English},
584 >        Pages = {1-74},
585 >        Publisher = {Springer US},
586 >        Title = {Molecular Dynamics Calculations on Molten Ionic Salts},
587 >        Url = {http://dx.doi.org/10.1007/978-1-4615-8270-0_1},
588 >        Year = {1975},
589 >        Bdsk-Url-1 = {http://dx.doi.org/10.1007/978-1-4615-8270-0_1}}
590 >
591 > @article{Takada94,
592 >        Author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
593 >        Doi = {10.1002/jcc.540150105},
594 >        Issn = {1096-987X},
595 >        Journal = {Journal of Computational Chemistry},
596 >        Number = {1},
597 >        Pages = {28--43},
598 >        Publisher = {John Wiley & Sons, Inc.},
599 >        Title = {Performance of fast multipole methods for calculating electrostatic interactions in biomacromolecular simulations},
600 >        Url = {http://dx.doi.org/10.1002/jcc.540150105},
601 >        Volume = {15},
602 >        Year = {1994},
603 >        Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540150105}}
604  
605   @article{Takada93,
606          Author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
607 <        Journal = {Journal of computational chemistry},
607 >        Doi = {10.1002/jcc.540140712},
608 >        Issn = {1096-987X},
609 >        Journal = {J. Comp. Chem.},
610          Number = {7},
611          Pages = {867--878},
612 <        Publisher = {Wiley Online Library},
613 <        Title = {Efficient calculations of Coulombic interactions in biomolecular simulations with periodic boundary conditions},
612 >        Publisher = {John Wiley & Sons, Inc.},
613 >        Title = {Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions},
614 >        Url = {http://dx.doi.org/10.1002/jcc.540140712},
615          Volume = {14},
616 <        Year = {1993}}
616 >        Year = {1993},
617 >        Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540140712}}
618  
619   @article{Gunsteren94,
620 <        Author = {Luty, Brock A and Davis, Malcolm E and Tironi, Ilario G and Van Gunsteren, Wilfred F},
621 <        Journal = {Molecular Simulation},
620 >        Author = {Luty, Brock A. and Davis, Malcolm E. and Tironi, Ilario G. and Van Gunsteren, Wilfred F.},
621 >        Doi = {10.1080/08927029408022004},
622 >        Journal = {Mol. Simul.},
623          Number = {1},
624 <        Pages = {11--20},
625 <        Publisher = {Taylor \& Francis},
626 <        Title = {A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems},
624 >        Pages = {11-20},
625 >        Title = {A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems},
626 >        Url = {http://dx.doi.org/10.1080/08927029408022004},
627          Volume = {14},
628 <        Year = {1994}}
628 >        Year = {1994},
629 >        Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927029408022004}}
630  
631   @article{Gunsteren95,
632 <        Author = {Luty, Brock A and Tironi, Ilario G and van Gunsteren, Wilfred F},
633 <        Journal = {The Journal of chemical physics},
632 >        Author = {Luty, Brock A. and Tironi, Ilario G. and van Gunsteren, Wilfred F.},
633 >        Doi = {http://dx.doi.org/10.1063/1.470490},
634 >        Journal = jcp,
635          Number = {8},
636 <        Pages = {3014--3021},
637 <        Publisher = {AIP Publishing},
638 <        Title = {Lattice-sum methods for calculating electrostatic interactions in molecular simulations},
636 >        Pages = {3014-3021},
637 >        Title = {Lattice‐sum methods for calculating electrostatic interactions in molecular simulations},
638 >        Url = {http://scitation.aip.org/content/aip/journal/jcp/103/8/10.1063/1.470490},
639          Volume = {103},
640 <        Year = {1995}}
640 >        Year = {1995},
641 >        Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/8/10.1063/1.470490},
642 >        Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470490}}
643  
644   @article{Clarke77,
645 <        Author = {Heyes, David M and Barber, M and Clarke, JHR},
646 <        Journal = {Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics},
647 <        Number = {7},
648 <        Pages = {1485--1496},
649 <        Publisher = {Royal Society of Chemistry},
645 >        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.},
646 >        Author = {Heyes, D. M. and Barber, M. and Clarke, J. H. R.},
647 >        Doi = {10.1039/F29777301485},
648 >        Issue = {7},
649 >        Journal = {J. Chem. Soc.{,} Faraday Trans. 2},
650 >        Pages = {1485-1496},
651 >        Publisher = {The Royal Society of Chemistry},
652          Title = {Molecular dynamics computer simulation of surface properties of crystalline potassium chloride},
653 +        Url = {http://dx.doi.org/10.1039/F29777301485},
654          Volume = {73},
655 <        Year = {1977}}
655 >        Year = {1977},
656 >        Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29777301485}}
657  
658   @article{Perram79,
659          Author = {De Leeuw, Simon W and Perram, John W},
660 <        Journal = {Molecular Physics},
660 >        Journal = mp,
661          Number = {4},
662          Pages = {1313--1322},
663          Publisher = {Taylor \& Francis},
# Line 332 | Line 665
665          Volume = {37},
666          Year = {1979}}
667  
668 + @article{Smith80,
669 +        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.},
670 +        Author = {{de Leeuw}, S. W. and Perram, J. W. and Smith, E. R.},
671 +        Doi = {10.1098/rspa.1980.0135},
672 +        Journal = {Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences},
673 +        Number = {1752},
674 +        Pages = {27-56},
675 +        Title = {Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants},
676 +        Url = {http://rspa.royalsocietypublishing.org/content/373/1752/27.abstract},
677 +        Volume = {373},
678 +        Year = {1980},
679 +        Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/373/1752/27.abstract},
680 +        Bdsk-Url-2 = {http://dx.doi.org/10.1098/rspa.1980.0135}}
681 +
682   @article{Wolf92,
683          Author = {Wolf, Dieter},
684 <        Journal = {Physical review letters},
684 >        Journal = prl,
685          Number = {22},
686          Pages = {3315--3318},
687          Title = {Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem},
# Line 343 | Line 690
690  
691   @article{Acevedo13,
692          Author = {McCann, Billy W and Acevedo, Orlando},
693 <        Journal = {Journal of Chemical Theory and Computation},
693 >        Journal = jctc,
694          Number = {2},
695          Pages = {944--950},
696          Publisher = {American Chemical Society},
# Line 353 | Line 700
700  
701   @article{Space12,
702          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},
703 <        Journal = {The Journal of Physical Chemistry C},
703 >        Journal = jpcc,
704          Number = {29},
705          Pages = {15538--15549},
706          Publisher = {ACS Publications},
# Line 363 | Line 710
710  
711   @article{English08,
712          Author = {English, Niall J},
713 <        Journal = {Molecular Physics},
713 >        Journal = mp,
714          Number = {15},
715          Pages = {1887--1898},
716          Publisher = {Taylor \& Francis},
# Line 380 | Line 727
727          Volume = {349},
728          Year = {2013}}
729  
730 < @inproceedings{Vergne13,
731 <        Author = {Tokumasu, Takashi and Meurisse, Marie-H{\'e}l{\`e}ne and Fillot, Nicolas and Vergne, Philippe and others},
732 <        Booktitle = {tribo-lyon2013 Conference},
733 <        Title = {Molecular Dynamics Study of Lubrication Phenomena of Nanoscale Liquid Bridge between Surfaces},
734 <        Year = {2013}}
730 > @article{Vergne13,
731 >        Author = {Takashi Tokumasu and Marie-Helene Meurisse and Nicolas Fillot and Philippe Vergne},
732 >        Doi = {http://dx.doi.org/10.1016/j.triboint.2012.08.009},
733 >        Issn = {0301-679X},
734 >        Journal = {Tribology International},
735 >        Keywords = {Momentum transport},
736 >        Number = {0},
737 >        Pages = {10 - 16},
738 >        Title = {A molecular dynamics study of a nanoscale liquid bridge under shear},
739 >        Url = {http://www.sciencedirect.com/science/article/pii/S0301679X12002812},
740 >        Volume = {59},
741 >        Year = {2013},
742 >        Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301679X12002812},
743 >        Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.triboint.2012.08.009}}
744  
745   @article{Ren06,
746          Author = {Golubkov, Pavel A and Ren, Pengyu},
747 <        Journal = {The Journal of chemical physics},
747 >        Journal = jcp,
748          Number = {6},
749          Pages = {064103},
750          Publisher = {AIP Publishing},
# Line 418 | Line 774
774  
775   @article{Ichiye10_1,
776          Author = {Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko},
777 <        Journal = {Chemical physics letters},
777 >        Journal = cpl,
778          Number = {4},
779          Pages = {218--223},
780          Publisher = {Elsevier},
# Line 428 | Line 784
784  
785   @article{Ichiye10_2,
786          Author = {Te, Jerez A and Ichiye, Toshiko},
787 <        Journal = {The Journal of chemical physics},
787 >        Journal = jcp,
788          Number = {11},
789          Pages = {114511},
790          Publisher = {AIP Publishing},
# Line 438 | Line 794
794  
795   @article{Ichiye10_3,
796          Author = {Te, Jerez A and Ichiye, Toshiko},
797 <        Journal = {Chemical physics letters},
797 >        Journal = cpl,
798          Number = {4},
799          Pages = {219--225},
800          Publisher = {Elsevier},
# Line 448 | Line 804
804  
805   @article{Gordon07,
806          Author = {Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W},
807 <        Journal = {The Journal of chemical physics},
807 >        Journal = jcp,
808          Number = {12},
809          Pages = {124114},
810          Publisher = {AIP Publishing},
# Line 456 | Line 812
812          Volume = {126},
813          Year = {2007}}
814  
459 – @article{Smith80,
460 –        Abstract = {Modern standard reference for the Ewald sum.},
461 –        Added-At = {2007-06-15T17:33:15.000+0200},
462 –        Author = {{de Leeuw}, Simon W. and Perram, John W. and Smith, E. R.},
463 –        Biburl = {http://www.bibsonomy.org/bibtex/28ddf5ac6538eb4a6426790403f7c193f/kaigrass},
464 –        Interhash = {f6d7bd194ef65c5f7142d93eef865ea1},
465 –        Intrahash = {8ddf5ac6538eb4a6426790403f7c193f},
466 –        Journal = {Proc. R. Soc. Lond. A},
467 –        Keywords = {Ewald correction dipole sum,},
468 –        Pages = {27--56},
469 –        Timestamp = {2007-06-15T17:33:15.000+0200},
470 –        Title = {Simulation of electrostatic systems in periodic boundary conditions. {I}. Lattice sums and dielectric constants},
471 –        Volume = 373,
472 –        Year = 1980}
473 –
815   @article{Lacman65,
816          Author = {Lacman, R.},
817          Journal = {Colloq. Int. CNRS},
818          Pages = {195},
819 +        Title = {Adsorption et croissance cristalline: Nancy, 6-12 Juin 1965},
820          Volume = 152,
821 <        Year = 1965}
821 >        Year = {1965}}
822  
823   @article{PaperI,
824 <        Author = {Lamichhane, Madan and Newman, Kathie E. and Gezelter, J. Daniel},
825 <        Journal = {The Journal of Chemical Physics},
824 >        Author = {Lamichhane, Madan and Gezelter, J. Daniel and Newman, Kathie E.},
825 >        Date-Modified = {2014-06-04 15:14:05 +0000},
826 >        Journal = jcp,
827          Number = {-},
828          Pages = {-},
829          Title = {Real space alternatives to the Ewald Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles},
# Line 488 | Line 831
831          Year = {2014}}
832  
833   @article{fisher53,
834 +        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.},
835          Author = {Fisher, Ronald},
836          Doi = {10.1098/rspa.1953.0064},
837 <        Eprint = {http://rspa.royalsocietypublishing.org/content/217/1130/295.full.pdf+html},
494 <        Journal = {Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences},
837 >        Journal = {Proc. R. Soc. Lond. A},
838          Number = {1130},
839          Pages = {295-305},
840          Title = {Dispersion on a Sphere},
# Line 513 | Line 856
856          Volume = {47},
857          Year = {1991},
858          Bdsk-Url-1 = {http://dx.doi.org/10.1107/S0108768190010357}}
859 +
860 + @article{Ewald21,
861 +        Author = {P.~P. Ewald},
862 +        Date-Added = {2006-03-13 13:32:04 -0500},
863 +        Date-Modified = {2006-03-16 22:39:27 -0500},
864 +        Journal = {Ann. Physik},
865 +        Pages = {253-287},
866 +        Title = {Die Berechnung optischer und elektrostatischer Gitterpotential},
867 +        Volume = {64},
868 +        Year = {1921}}
869 +
870 + @article{deLeeuw80,
871 +        Author = {S.~W. {de Leeuw} and J.~W. Perram and E.~R. Smith},
872 +        Date-Added = {2006-03-07 10:26:31 -0500},
873 +        Date-Modified = {2006-03-07 10:30:11 -0500},
874 +        Journal = {Proc. R. Soc. London Ser. A},
875 +        Number = {1752},
876 +        Pages = {27-56},
877 +        Title = {Simulation of Electostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants},
878 +        Volume = {373},
879 +        Year = {1980}}
880 +
881 + @article{Smith81,
882 +        Author = {E.~R. Smith},
883 +        Date-Added = {2006-03-16 13:47:17 -0500},
884 +        Date-Modified = {2006-03-16 13:48:34 -0500},
885 +        Journal = {Proc. R. Soc. London Ser. A},
886 +        Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Ewald/Smith_ElectrostaticEnergyInIonicCrystals_81.pdf},
887 +        Pages = {475-505},
888 +        Title = {Electrostatic Energy in Ionic Crystals},
889 +        Volume = {375},
890 +        Year = {1981}}
891 +
892 + @book{Allen87,
893 +        Address = {New York},
894 +        Author = {M.~P. Allen and D.~J. Tildesley},
895 +        Date-Modified = {2006-02-15 10:08:08 -0500},
896 +        Publisher = {Oxford University Press},
897 +        Title = {Computer Simulations of Liquids},
898 +        Year = 1987}
899 +
900 + @article{Spohr97,
901 +        Author = {E. Spohr},
902 +        Date-Added = {2006-03-18 18:51:02 -0500},
903 +        Date-Modified = {2006-03-18 18:52:21 -0500},
904 +        Journal = {J. Chem. Phys.},
905 +        Number = {16},
906 +        Pages = {6342-6348},
907 +        Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
908 +        Volume = {107},
909 +        Year = {1997}}
910 +
911 + @article{Yeh99,
912 +        Author = {I.-C. Yeh and M.~L. Berkowitz},
913 +        Date-Added = {2006-03-18 19:24:27 -0500},
914 +        Date-Modified = {2006-03-18 19:26:08 -0500},
915 +        Journal = {J. Chem. Phys.},
916 +        Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Ewald/Yeh_SlabCorrectionEwald_99.pdf},
917 +        Number = {7},
918 +        Pages = {3155-3162},
919 +        Title = {Ewald summation for systems with slab geometry},
920 +        Volume = {111},
921 +        Year = {1999}}
922 +
923 + @article{Kawata01,
924 +        Author = {M. Kawata and M. Mikami},
925 +        Date-Added = {2006-04-26 09:38:01 -0400},
926 +        Date-Modified = {2006-04-26 09:40:11 -0400},
927 +        Journal = {Chem. Phys. Lett.},
928 +        Pages = {157-164},
929 +        Title = {Rapid calculation of two-dimensional Ewald summation},
930 +        Volume = {340},
931 +        Year = {2001}}
932 +
933 + @article{Arnold02,
934 +        Author = {A. Arnold and J. {de Joannis} and C. Holm},
935 +        Date-Added = {2006-04-26 09:36:09 -0400},
936 +        Date-Modified = {2006-04-26 09:37:52 -0400},
937 +        Doi = {10.1063/1.1491955},
938 +        Journal = {J. Chem. Phys.},
939 +        Number = {6},
940 +        Pages = {2496-2502},
941 +        Title = {Electrostatics in periodic slab geometries. I},
942 +        Volume = {117},
943 +        Year = {2002},
944 +        Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1491955}}
945 +
946 + @article{deJoannis02,
947 +        Author = {J. {de Joannis} and A. Arnold and C. Holm},
948 +        Date-Added = {2006-04-26 09:40:15 -0400},
949 +        Date-Modified = {2006-04-26 09:45:19 -0400},
950 +        Doi = {10.1063/1.1491954},
951 +        Journal = {J. Chem. Phys.},
952 +        Number = {6},
953 +        Pages = {2503-2512},
954 +        Title = {Electrostatics in periodic slab geometries. II},
955 +        Volume = {117},
956 +        Year = {2002},
957 +        Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1491954}}
958 +
959 + @article{Brodka04,
960 +        Author = {A. Br\'{o}dka},
961 +        Date-Added = {2006-04-26 09:41:52 -0400},
962 +        Date-Modified = {2006-04-26 09:43:52 -0400},
963 +        Doi = {10.1016/j.cplett.2004.10.086},
964 +        Journal = {Chem. Phys. Lett.},
965 +        Pages = {62-67},
966 +        Title = {Ewald summation method with electrostatic layer correction for interactions of point dipoles in slab geometry},
967 +        Volume = {400},
968 +        Year = {2004},
969 +        Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2004.10.086}}
970 +
971 + @article{Roberts95,
972 +        Author = {J.~E. Roberts and J. Schnitker},
973 +        Date-Added = {2006-03-18 20:12:23 -0500},
974 +        Date-Modified = {2006-03-18 20:13:36 -0500},
975 +        Journal = {J. Phys. Chem.},
976 +        Pages = {1322-1331},
977 +        Title = {Boundary Conditions in Sumulations of Aqueous Ionic Solutions: A Systematic Study},
978 +        Volume = {99},
979 +        Year = {1995}}
980 +
981 + @article{Roberts94,
982 +        Author = {J.~E. Roberts and J. Schnitker},
983 +        Date-Added = {2006-03-18 20:10:37 -0500},
984 +        Date-Modified = {2006-03-18 20:12:19 -0500},
985 +        Journal = {J. Chem. Phys.},
986 +        Number = {6},
987 +        Pages = {5024-5031},
988 +        Title = {How the unit cell surface charge distriubution affects the energetics of ion-solvent interactions in simulations},
989 +        Volume = {101},
990 +        Year = {1994}}
991 +
992 + @article{Luty96,
993 +        Author = {B.~A. Luty and W.~F. {van~Gunsteren}},
994 +        Date-Added = {2006-03-18 20:59:19 -0500},
995 +        Date-Modified = {2006-03-18 21:00:33 -0500},
996 +        Journal = {J. Phys. Chem.},
997 +        Number = {7},
998 +        Pages = {2581-2587},
999 +        Title = {Calculating Electrostatic Interactions Using the Particle-Particle Particle-Mesh Method with Nonperiodic Long-Range Interactions},
1000 +        Volume = {100},
1001 +        Year = {1996}}
1002 +
1003 + @article{Hunenberger99a,
1004 +        Author = {P.~H. H\"{u}nenberger and J.~A. McCammon},
1005 +        Date-Added = {2006-03-18 20:14:24 -0500},
1006 +        Date-Modified = {2006-03-18 20:16:01 -0500},
1007 +        Journal = {J. Chem. Phys.},
1008 +        Number = {4},
1009 +        Pages = {1856-1872},
1010 +        Title = {Ewald artifacts in computer simulations of ionic solvation and ion -- ion interaction: A continuum electrostatics study},
1011 +        Volume = {110},
1012 +        Year = {1999}}
1013 +
1014 + @article{Hunenberger99b,
1015 +        Author = {P.~H. H\"{u}nenberger and J.~A. McCammon},
1016 +        Date-Added = {2006-03-16 09:45:10 -0500},
1017 +        Date-Modified = {2006-03-18 20:16:16 -0500},
1018 +        Journal = {Biophys. Chem.},
1019 +        Pages = {69-88},
1020 +        Title = {Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study},
1021 +        Volume = {78},
1022 +        Year = {1999}}
1023 +
1024 + @article{Weber00,
1025 +        Author = {W. Weber and P.~H. H\"{u}nenberger and J.~A. McCammon},
1026 +        Date-Added = {2006-03-16 09:49:22 -0500},
1027 +        Date-Modified = {2006-03-16 09:51:17 -0500},
1028 +        Doi = {10.1021/jp9937757},
1029 +        Journal = {J. Phys. Chem. B},
1030 +        Number = {15},
1031 +        Pages = {3668-3675},
1032 +        Title = {Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation},
1033 +        Volume = {104},
1034 +        Year = {2000},
1035 +        Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9937757}}
1036 +
1037 + @article{Meineke05,
1038 +        Author = {M.~A. Meineke and C.~F. {Vardeman II} and T. Lin and C.~J. Fennell and J.~D. Gezelter},
1039 +        Date-Modified = {2006-03-05 12:37:31 -0500},
1040 +        Journal = {J. Comp. Chem.},
1041 +        Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/MyPapers/Meineke_OOPSE_05.pdf},
1042 +        Pages = {252-271},
1043 +        Title = {OOPSE: An Open Source Object-Oriented Parallel Simulation Engine for Molecular Dynamics},
1044 +        Volume = 26,
1045 +        Year = 2005}

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