[ViewVC] Diff of: group/trunk/multipole/multipole

Comparing trunk/multipole/multipole_2/references.bib (file contents):
Revision 4170 by gezelter, Wed Jun 4 18:48:27 2014 UTC vs.
Revision 4208 by gezelter, Fri Aug 8 15:11:49 2014 UTC

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4
5	<	%% Created for Dan Gezelter at 2014-06-04 14:33:34 -0400
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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 18 \| Line 20
20
21		@string{mp = {Mol. Phys.}}
22
23	+	@string{prl = {Phys. Rev. Lett.}}
24
25	+
26	+	@misc{supplemental,
27	+	Date-Added = {2014-08-08 14:43:15 +0000},
28	+	Date-Modified = {2014-08-08 14:43:38 +0000},
29	+	Title = {See Supplementary Material Document No. \underline{\hspace{1in}} for XXX.}}
30	+
31	+	@article{Izvekov:2008wo,
32	+	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.},
33	+	Address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
34	+	Author = {Izvekov, Sergei and Swanson, Jessica M. J. and Voth, Gregory A.},
35	+	Date = {APR 17 2008},
36	+	Date-Added = {2014-08-08 14:42:22 +0000},
37	+	Date-Modified = {2014-08-08 14:42:22 +0000},
38	+	Doi = {DOI 10.1021/jp710339n},
39	+	Journal = jpcb,
40	+	Pages = {4711-4724},
41	+	Publisher = {AMER CHEMICAL SOC},
42	+	Timescited = {0},
43	+	Title = {Coarse-graining in interaction space: A systematic approach for replacing long-range electrostatics with short-range Potentials},
44	+	Volume = {112},
45	+	Year = {2008},
46	+	Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp710339n}}
47	+
48	+	@article{Impey82,
49	+	Author = {R.~W. Impey and P.~A. Madden and I.~R. McDonald},
50	+	Date-Added = {2014-08-08 14:29:07 +0000},
51	+	Date-Modified = {2014-08-08 14:29:07 +0000},
52	+	Journal = mp,
53	+	Number = {3},
54	+	Pages = {513-539},
55	+	Title = {Spectroscopic and transport properties of water: \uppercase{M}odel calculations and the interpretation of experimental results},
56	+	Volume = {46},
57	+	Year = {1982}}
58	+
59	+	@article{Perram88,
60	+	Author = {J.~W. Perram and H.~G. Petersen and S.~W. {de Leeuw}},
61	+	Date-Added = {2014-06-06 15:36:28 +0000},
62	+	Date-Modified = {2014-06-06 15:36:28 +0000},
63	+	Journal = mp,
64	+	Pages = {875-893},
65	+	Title = {An algorithm for the simulation of condensed matter that grows as the 3/2 power of the number of particles},
66	+	Volume = {65},
67	+	Year = {1988}}
68	+
69	+	@book{openmd,
70	+	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},
71	+	Date-Added = {2014-06-06 15:16:05 +0000},
72	+	Date-Modified = {2014-06-06 15:18:03 +0000},
73	+	Publisher = {An open source molecular dynamics engine},
74	+	Title = {OpenMD},
75	+	Url = {http://openmd.org (accessed 11/13/2013)},
76	+	Year = {version 2.2, {\tt http://openmd.org} (accessed 4/17/2014)},
77	+	Bdsk-Url-1 = {http://openmd.org%20(accessed%2011/13/2013)}}
78	+
79		@article{Nagai01081960,
80		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.},
81		Author = {Nagai, Ojiro and Nakamura, Tuto},
82		Date-Added = {2014-06-04 18:33:25 +0000},
83		Date-Modified = {2014-06-04 18:33:25 +0000},
84		Doi = {10.1143/PTP.24.432},
28	–	Eprint = {http://ptp.oxfordjournals.org/content/24/2/432.full.pdf+html},
85		Journal = {Progress of Theoretical Physics},
86		Number = {2},
87		Pages = {432-454},
#	Line 41 \| Line 97
97		Date-Added = {2014-06-04 18:33:25 +0000},
98		Date-Modified = {2014-06-04 18:33:25 +0000},
99		Doi = {10.1143/PTP.30.412a},
44	–	Eprint = {http://ptp.oxfordjournals.org/content/30/3/412.1.full.pdf+html},
100		Journal = {Progress of Theoretical Physics},
101		Number = {3},
102		Pages = {412},
#	Line 144 \| Line 199
199		Date = {MAR 28 2008},
200		Date-Added = {2014-06-04 15:12:54 +0000},
201		Date-Modified = {2014-06-04 15:12:54 +0000},
202	<	Doi = {ARTN 124109},
202	>	Eid = {124109},
203		Journal = jcp,
204	+	Pages = {-},
205		Publisher = {AMER INST PHYSICS},
206		Timescited = {0},
207		Title = {A new approach for efficient simulation of {C}oulomb interactions in ionic fluids},
#	Line 160 \| Line 216
216		Date = {SEP 1 2006},
217		Date-Added = {2014-06-04 15:12:54 +0000},
218		Date-Modified = {2014-06-04 15:12:54 +0000},
219	<	Doi = {ARTN 097801},
219	>	Eid = {097801},
220		Journal = prl,
221	+	Pages = {-},
222		Publisher = {AMERICAN PHYSICAL SOC},
223		Timescited = {1},
224		Title = {Attraction between like-charged walls: Short-ranged simulations using local molecular field theory},
#	Line 213 \| Line 270
270		Date-Added = {2014-06-04 13:47:47 +0000},
271		Date-Modified = {2014-06-04 13:47:47 +0000},
272		Doi = {10.1021/jp0484332},
273	<	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp0484332},
217	<	Journal = {The Journal of Physical Chemistry B},
273	>	Journal = jpcb,
274		Number = {35},
275		Pages = {13427-13437},
276		Title = {Temperature and Pressure Dependence of the AMOEBA Water Model},
#	Line 229 \| Line 285
285		Date-Added = {2014-06-04 13:47:15 +0000},
286		Date-Modified = {2014-06-04 13:58:58 +0000},
287		Doi = {10.1021/jp027815+},
288	<	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp027815\%2B},
233	<	Journal = {The Journal of Physical Chemistry B},
288	>	Journal = jpcb,
289		Number = {24},
290		Pages = {5933-5947},
291		Title = {Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation},
#	Line 245 \| Line 300
300		Date-Added = {2014-06-04 13:44:11 +0000},
301		Date-Modified = {2014-06-04 13:44:11 +0000},
302		Doi = {10.1021/jp403802c},
303	<	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp403802c},
249	<	Journal = {The Journal of Physical Chemistry B},
303	>	Journal = jpcb,
304		Number = {34},
305		Pages = {9956-9972},
306		Title = {Systematic Improvement of a Classical Molecular Model of Water},
#	Line 312 \| Line 366
366		Date-Added = {2014-05-20 17:33:26 +0000},
367		Date-Modified = {2014-05-20 17:33:26 +0000},
368		Doi = {http://dx.doi.org/10.1063/1.470117},
369	<	Journal = {The Journal of Chemical Physics},
369	>	Journal = jcp,
370		Number = {19},
371		Pages = {8577-8593},
372		Title = {A smooth particle mesh Ewald method},
#	Line 327 \| Line 381
381		Date-Added = {2014-05-20 17:32:49 +0000},
382		Date-Modified = {2014-05-20 17:32:49 +0000},
383		Doi = {10.1021/jp910674d},
384	<	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp910674d},
331	<	Journal = {The Journal of Physical Chemistry B},
384	>	Journal = jpcb,
385		Note = {PMID: 20136072},
386		Number = {8},
387		Pages = {2549-2564},
#	Line 344 \| Line 397
397		Date-Added = {2014-05-20 17:32:27 +0000},
398		Date-Modified = {2014-05-20 17:32:27 +0000},
399		Doi = {http://dx.doi.org/10.1063/1.474295},
400	<	Journal = {The Journal of Chemical Physics},
400	>	Journal = jcp,
401		Number = {16},
402		Pages = {6342-6348},
403		Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
#	Line 359 \| Line 412
412		Date-Added = {2014-05-20 17:31:47 +0000},
413		Date-Modified = {2014-05-20 17:31:47 +0000},
414		Doi = {10.1021/la400226g},
362	–	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/la400226g},
415		Journal = {Langmuir},
416		Number = {18},
417		Pages = {5563-5572},
#	Line 375 \| Line 427
427		Date-Added = {2014-05-20 17:31:28 +0000},
428		Date-Modified = {2014-05-20 17:31:28 +0000},
429		Doi = {10.1021/jp025949h},
430	<	Eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp025949h},
379	<	Journal = {The Journal of Physical Chemistry B},
430	>	Journal = jpcb,
431		Number = {41},
432		Pages = {10725-10732},
433		Title = {Enhancement of the Wolf Damped Coulomb Potential: Static, Dynamic, and Dielectric Properties of Liquid Water from Molecular Simulation},
#	Line 409 \| Line 460
460		Date-Added = {2014-05-20 17:29:25 +0000},
461		Date-Modified = {2014-05-20 17:29:25 +0000},
462		Doi = {http://dx.doi.org/10.1063/1.479595},
463	<	Journal = {The Journal of Chemical Physics},
463	>	Journal = jcp,
464		Number = {7},
465		Pages = {3155-3162},
466		Title = {Ewald summation for systems with slab geometry},
#	Line 424 \| Line 475
475		Date-Added = {2014-05-20 17:28:54 +0000},
476		Date-Modified = {2014-05-20 17:28:54 +0000},
477		Doi = {http://dx.doi.org/10.1063/1.478738},
478	<	Journal = {The Journal of Chemical Physics},
478	>	Journal = jcp,
479		Number = {17},
480		Pages = {8254-8282},
481		Title = {Exact method for the simulation of Coulombic systems by spherically truncated, pairwise r−1 summation},
#	Line 440 \| Line 491
491		Date-Modified = {2014-05-20 17:28:19 +0000},
492		Doi = {http://dx.doi.org/10.1063/1.4730167},
493		Eid = 244704,
494	<	Journal = {The Journal of Chemical Physics},
494	>	Journal = jcp,
495		Number = {24},
496		Pages = {-},
497		Title = {Interfacial slip friction at a fluid-solid cylindrical boundary},
#	Line 456 \| Line 507
507		Date-Modified = {2014-05-20 17:27:55 +0000},
508		Doi = {http://dx.doi.org/10.1063/1.2206581},
509		Eid = 234104,
510	<	Journal = {The Journal of Chemical Physics},
510	>	Journal = jcp,
511		Number = {23},
512		Pages = {-},
513		Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics},
#	Line 471 \| Line 522
522		Date-Added = {2014-05-20 17:27:18 +0000},
523		Date-Modified = {2014-05-20 17:27:18 +0000},
524		Doi = {http://dx.doi.org/10.1063/1.464397},
525	<	Journal = {The Journal of Chemical Physics},
525	>	Journal = jcp,
526		Number = {12},
527		Pages = {10089-10092},
528		Title = {Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems},
#	Line 486 \| Line 537
537		Date-Added = {2014-05-20 17:26:40 +0000},
538		Date-Modified = {2014-05-20 17:26:40 +0000},
539		Doi = {http://dx.doi.org/10.1063/1.450391},
540	<	Journal = {The Journal of Chemical Physics},
540	>	Journal = jcp,
541		Number = {4},
542		Pages = {2290-2294},
543		Title = {Short range effective potentials for ionic fluids},
#	Line 502 \| Line 553
553		Date-Modified = {2014-05-20 17:25:01 +0000},
554		Doi = {http://dx.doi.org/10.1063/1.4827055},
555		Eid = 174107,
556	<	Journal = {The Journal of Chemical Physics},
556	>	Journal = jcp,
557		Number = {17},
558		Pages = {-},
559		Title = {Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system},
#	Line 512 \| Line 563
563		Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/139/17/10.1063/1.4827055},
564		Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4827055}}
565
566	<	@article{Woodcock75,
567	<	Author = {Woodcock, LV},
568	<	Journal = {Vol. 3Plenum, New York},
569	<	Pages = {1},
570	<	Title = {Advances in molten salt chemistry},
571	<	Year = {1975}}
566	>	@incollection{Woodcock75,
567	>	Author = {Woodcock, L.V.},
568	>	Booktitle = {Advances in Molten Salt Chemistry},
569	>	Doi = {10.1007/978-1-4615-8270-0_1},
570	>	Editor = {Braunstein, J. and Mamantov, Gleb and Smith, G.P.},
571	>	Isbn = {978-1-4615-8272-4},
572	>	Language = {English},
573	>	Pages = {1-74},
574	>	Publisher = {Springer US},
575	>	Title = {Molecular Dynamics Calculations on Molten Ionic Salts},
576	>	Url = {http://dx.doi.org/10.1007/978-1-4615-8270-0_1},
577	>	Year = {1975},
578	>	Bdsk-Url-1 = {http://dx.doi.org/10.1007/978-1-4615-8270-0_1}}
579
580	+	@article{Takada94,
581	+	Author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
582	+	Doi = {10.1002/jcc.540150105},
583	+	Issn = {1096-987X},
584	+	Journal = {Journal of Computational Chemistry},
585	+	Number = {1},
586	+	Pages = {28--43},
587	+	Publisher = {John Wiley & Sons, Inc.},
588	+	Title = {Performance of fast multipole methods for calculating electrostatic interactions in biomacromolecular simulations},
589	+	Url = {http://dx.doi.org/10.1002/jcc.540150105},
590	+	Volume = {15},
591	+	Year = {1994},
592	+	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540150105}}
593	+
594		@article{Takada93,
595		Author = {Shimada, Jiro and Kaneko, Hiroki and Takada, Toshikazu},
596	<	Journal = {Journal of computational chemistry},
596	>	Doi = {10.1002/jcc.540140712},
597	>	Issn = {1096-987X},
598	>	Journal = {J. Comp. Chem.},
599		Number = {7},
600		Pages = {867--878},
601	<	Publisher = {Wiley Online Library},
602	<	Title = {Efficient calculations of Coulombic interactions in biomolecular simulations with periodic boundary conditions},
601	>	Publisher = {John Wiley & Sons, Inc.},
602	>	Title = {Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions},
603	>	Url = {http://dx.doi.org/10.1002/jcc.540140712},
604		Volume = {14},
605	<	Year = {1993}}
605	>	Year = {1993},
606	>	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.540140712}}
607
608		@article{Gunsteren94,
609	<	Author = {Luty, Brock A and Davis, Malcolm E and Tironi, Ilario G and Van Gunsteren, Wilfred F},
610	<	Journal = {Molecular Simulation},
609	>	Author = {Luty, Brock A. and Davis, Malcolm E. and Tironi, Ilario G. and Van Gunsteren, Wilfred F.},
610	>	Doi = {10.1080/08927029408022004},
611	>	Journal = {Mol. Simul.},
612		Number = {1},
613	<	Pages = {11--20},
614	<	Publisher = {Taylor \& Francis},
615	<	Title = {A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems},
613	>	Pages = {11-20},
614	>	Title = {A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems},
615	>	Url = {http://dx.doi.org/10.1080/08927029408022004},
616		Volume = {14},
617	<	Year = {1994}}
617	>	Year = {1994},
618	>	Bdsk-Url-1 = {http://dx.doi.org/10.1080/08927029408022004}}
619
620		@article{Gunsteren95,
621	<	Author = {Luty, Brock A and Tironi, Ilario G and van Gunsteren, Wilfred F},
622	<	Journal = {The Journal of chemical physics},
621	>	Author = {Luty, Brock A. and Tironi, Ilario G. and van Gunsteren, Wilfred F.},
622	>	Doi = {http://dx.doi.org/10.1063/1.470490},
623	>	Journal = jcp,
624		Number = {8},
625	<	Pages = {3014--3021},
626	<	Publisher = {AIP Publishing},
627	<	Title = {Lattice-sum methods for calculating electrostatic interactions in molecular simulations},
625	>	Pages = {3014-3021},
626	>	Title = {Lattice‐sum methods for calculating electrostatic interactions in molecular simulations},
627	>	Url = {http://scitation.aip.org/content/aip/journal/jcp/103/8/10.1063/1.470490},
628		Volume = {103},
629	<	Year = {1995}}
629	>	Year = {1995},
630	>	Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/103/8/10.1063/1.470490},
631	>	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.470490}}
632
633		@article{Clarke77,
634	<	Author = {Heyes, David M and Barber, M and Clarke, JHR},
635	<	Journal = {Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics},
636	<	Number = {7},
637	<	Pages = {1485--1496},
638	<	Publisher = {Royal Society of Chemistry},
634	>	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.},
635	>	Author = {Heyes, D. M. and Barber, M. and Clarke, J. H. R.},
636	>	Doi = {10.1039/F29777301485},
637	>	Issue = {7},
638	>	Journal = {J. Chem. Soc.{,} Faraday Trans. 2},
639	>	Pages = {1485-1496},
640	>	Publisher = {The Royal Society of Chemistry},
641		Title = {Molecular dynamics computer simulation of surface properties of crystalline potassium chloride},
642	+	Url = {http://dx.doi.org/10.1039/F29777301485},
643		Volume = {73},
644	<	Year = {1977}}
644	>	Year = {1977},
645	>	Bdsk-Url-1 = {http://dx.doi.org/10.1039/F29777301485}}
646
647		@article{Perram79,
648		Author = {De Leeuw, Simon W and Perram, John W},
649	<	Journal = {Molecular Physics},
649	>	Journal = mp,
650		Number = {4},
651		Pages = {1313--1322},
652		Publisher = {Taylor \& Francis},
#	Line 569 \| Line 654
654		Volume = {37},
655		Year = {1979}}
656
657	+	@article{Smith80,
658	+	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.},
659	+	Author = {{de Leeuw}, S. W. and Perram, J. W. and Smith, E. R.},
660	+	Doi = {10.1098/rspa.1980.0135},
661	+	Journal = {Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences},
662	+	Number = {1752},
663	+	Pages = {27-56},
664	+	Title = {Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants},
665	+	Url = {http://rspa.royalsocietypublishing.org/content/373/1752/27.abstract},
666	+	Volume = {373},
667	+	Year = {1980},
668	+	Bdsk-Url-1 = {http://rspa.royalsocietypublishing.org/content/373/1752/27.abstract},
669	+	Bdsk-Url-2 = {http://dx.doi.org/10.1098/rspa.1980.0135}}
670	+
671		@article{Wolf92,
672		Author = {Wolf, Dieter},
673	<	Journal = {Physical review letters},
673	>	Journal = prl,
674		Number = {22},
675		Pages = {3315--3318},
676		Title = {Reconstruction of NaCl surfaces from a dipolar solution to the Madelung problem},
#	Line 580 \| Line 679
679
680		@article{Acevedo13,
681		Author = {McCann, Billy W and Acevedo, Orlando},
682	<	Journal = {Journal of Chemical Theory and Computation},
682	>	Journal = jctc,
683		Number = {2},
684		Pages = {944--950},
685		Publisher = {American Chemical Society},
#	Line 590 \| Line 689
689
690		@article{Space12,
691		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},
692	<	Journal = {The Journal of Physical Chemistry C},
692	>	Journal = jpcc,
693		Number = {29},
694		Pages = {15538--15549},
695		Publisher = {ACS Publications},
#	Line 600 \| Line 699
699
700		@article{English08,
701		Author = {English, Niall J},
702	<	Journal = {Molecular Physics},
702	>	Journal = mp,
703		Number = {15},
704		Pages = {1887--1898},
705		Publisher = {Taylor \& Francis},
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716		Volume = {349},
717		Year = {2013}}
718
719	<	@inproceedings{Vergne13,
720	<	Author = {Tokumasu, Takashi and Meurisse, Marie-H{\'e}l{\`e}ne and Fillot, Nicolas and Vergne, Philippe and others},
721	<	Booktitle = {tribo-lyon2013 Conference},
722	<	Title = {Molecular Dynamics Study of Lubrication Phenomena of Nanoscale Liquid Bridge between Surfaces},
723	<	Year = {2013}}
719	>	@article{Vergne13,
720	>	Author = {Takashi Tokumasu and Marie-Helene Meurisse and Nicolas Fillot and Philippe Vergne},
721	>	Doi = {http://dx.doi.org/10.1016/j.triboint.2012.08.009},
722	>	Issn = {0301-679X},
723	>	Journal = {Tribology International},
724	>	Keywords = {Momentum transport},
725	>	Number = {0},
726	>	Pages = {10 - 16},
727	>	Title = {A molecular dynamics study of a nanoscale liquid bridge under shear},
728	>	Url = {http://www.sciencedirect.com/science/article/pii/S0301679X12002812},
729	>	Volume = {59},
730	>	Year = {2013},
731	>	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301679X12002812},
732	>	Bdsk-Url-2 = {http://dx.doi.org/10.1016/j.triboint.2012.08.009}}
733
734		@article{Ren06,
735		Author = {Golubkov, Pavel A and Ren, Pengyu},
736	<	Journal = {The Journal of chemical physics},
736	>	Journal = jcp,
737		Number = {6},
738		Pages = {064103},
739		Publisher = {AIP Publishing},
#	Line 655 \| Line 763
763
764		@article{Ichiye10_1,
765		Author = {Te, Jerez A and Tan, Ming-Liang and Ichiye, Toshiko},
766	<	Journal = {Chemical physics letters},
766	>	Journal = cpl,
767		Number = {4},
768		Pages = {218--223},
769		Publisher = {Elsevier},
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773
774		@article{Ichiye10_2,
775		Author = {Te, Jerez A and Ichiye, Toshiko},
776	<	Journal = {The Journal of chemical physics},
776	>	Journal = jcp,
777		Number = {11},
778		Pages = {114511},
779		Publisher = {AIP Publishing},
#	Line 675 \| Line 783
783
784		@article{Ichiye10_3,
785		Author = {Te, Jerez A and Ichiye, Toshiko},
786	<	Journal = {Chemical physics letters},
786	>	Journal = cpl,
787		Number = {4},
788		Pages = {219--225},
789		Publisher = {Elsevier},
#	Line 685 \| Line 793
793
794		@article{Gordon07,
795		Author = {Schnieders, Michael J and Baker, Nathan A and Ren, Pengyu and Ponder, Jay W},
796	<	Journal = {The Journal of chemical physics},
796	>	Journal = jcp,
797		Number = {12},
798		Pages = {124114},
799		Publisher = {AIP Publishing},
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801		Volume = {126},
802		Year = {2007}}
803
696	–	@article{Smith80,
697	–	Abstract = {Modern standard reference for the Ewald sum.},
698	–	Added-At = {2007-06-15T17:33:15.000+0200},
699	–	Author = {{de Leeuw}, Simon W. and Perram, John W. and Smith, E. R.},
700	–	Biburl = {http://www.bibsonomy.org/bibtex/28ddf5ac6538eb4a6426790403f7c193f/kaigrass},
701	–	Interhash = {f6d7bd194ef65c5f7142d93eef865ea1},
702	–	Intrahash = {8ddf5ac6538eb4a6426790403f7c193f},
703	–	Journal = {Proc. R. Soc. Lond. A},
704	–	Keywords = {Ewald correction dipole sum,},
705	–	Pages = {27--56},
706	–	Timestamp = {2007-06-15T17:33:15.000+0200},
707	–	Title = {Simulation of electrostatic systems in periodic boundary conditions. {I}. Lattice sums and dielectric constants},
708	–	Volume = 373,
709	–	Year = 1980}
710	–
804		@article{Lacman65,
805		Author = {Lacman, R.},
806		Journal = {Colloq. Int. CNRS},
807		Pages = {195},
808	+	Title = {Adsorption et croissance cristalline: Nancy, 6-12 Juin 1965},
809		Volume = 152,
810	<	Year = 1965}
810	>	Year = {1965}}
811
812		@article{PaperI,
813		Author = {Lamichhane, Madan and Gezelter, J. Daniel and Newman, Kathie E.},
814		Date-Modified = {2014-06-04 15:14:05 +0000},
815	<	Journal = {The Journal of Chemical Physics},
815	>	Journal = jcp,
816		Number = {-},
817		Pages = {-},
818		Title = {Real space alternatives to the Ewald Sum. I. Taylor-shifted and Gradient-shifted electrostatics for multipoles},
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820		Year = {2014}}
821
822		@article{fisher53,
823	+	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.},
824		Author = {Fisher, Ronald},
825		Doi = {10.1098/rspa.1953.0064},
826	<	Eprint = {http://rspa.royalsocietypublishing.org/content/217/1130/295.full.pdf+html},
732	<	Journal = {Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences},
826	>	Journal = {Proc. R. Soc. Lond. A},
827		Number = {1130},
828		Pages = {295-305},
829		Title = {Dispersion on a Sphere},
#	Line 751 \| Line 845
845		Volume = {47},
846		Year = {1991},
847		Bdsk-Url-1 = {http://dx.doi.org/10.1107/S0108768190010357}}
848	+
849	+	@article{Ewald21,
850	+	Author = {P.~P. Ewald},
851	+	Date-Added = {2006-03-13 13:32:04 -0500},
852	+	Date-Modified = {2006-03-16 22:39:27 -0500},
853	+	Journal = {Ann. Physik},
854	+	Pages = {253-287},
855	+	Title = {Die Berechnung optischer und elektrostatischer Gitterpotential},
856	+	Volume = {64},
857	+	Year = {1921}}
858	+
859	+	@article{deLeeuw80,
860	+	Author = {S.~W. {de Leeuw} and J.~W. Perram and E.~R. Smith},
861	+	Date-Added = {2006-03-07 10:26:31 -0500},
862	+	Date-Modified = {2006-03-07 10:30:11 -0500},
863	+	Journal = {Proc. R. Soc. London Ser. A},
864	+	Number = {1752},
865	+	Pages = {27-56},
866	+	Title = {Simulation of Electostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants},
867	+	Volume = {373},
868	+	Year = {1980}}
869	+
870	+	@article{Smith81,
871	+	Author = {E.~R. Smith},
872	+	Date-Added = {2006-03-16 13:47:17 -0500},
873	+	Date-Modified = {2006-03-16 13:48:34 -0500},
874	+	Journal = {Proc. R. Soc. London Ser. A},
875	+	Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Ewald/Smith_ElectrostaticEnergyInIonicCrystals_81.pdf},
876	+	Pages = {475-505},
877	+	Title = {Electrostatic Energy in Ionic Crystals},
878	+	Volume = {375},
879	+	Year = {1981}}
880	+
881	+	@book{Allen87,
882	+	Address = {New York},
883	+	Author = {M.~P. Allen and D.~J. Tildesley},
884	+	Date-Modified = {2006-02-15 10:08:08 -0500},
885	+	Publisher = {Oxford University Press},
886	+	Title = {Computer Simulations of Liquids},
887	+	Year = 1987}
888	+
889	+	@article{Spohr97,
890	+	Author = {E. Spohr},
891	+	Date-Added = {2006-03-18 18:51:02 -0500},
892	+	Date-Modified = {2006-03-18 18:52:21 -0500},
893	+	Journal = {J. Chem. Phys.},
894	+	Number = {16},
895	+	Pages = {6342-6348},
896	+	Title = {Effect of electrostatic boundary conditions and system size on the interfacial properties of water and aqueous solutions},
897	+	Volume = {107},
898	+	Year = {1997}}
899	+
900	+	@article{Yeh99,
901	+	Author = {I.-C. Yeh and M.~L. Berkowitz},
902	+	Date-Added = {2006-03-18 19:24:27 -0500},
903	+	Date-Modified = {2006-03-18 19:26:08 -0500},
904	+	Journal = {J. Chem. Phys.},
905	+	Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/TheoryTechniques/Ewald/Yeh_SlabCorrectionEwald_99.pdf},
906	+	Number = {7},
907	+	Pages = {3155-3162},
908	+	Title = {Ewald summation for systems with slab geometry},
909	+	Volume = {111},
910	+	Year = {1999}}
911	+
912	+	@article{Kawata01,
913	+	Author = {M. Kawata and M. Mikami},
914	+	Date-Added = {2006-04-26 09:38:01 -0400},
915	+	Date-Modified = {2006-04-26 09:40:11 -0400},
916	+	Journal = {Chem. Phys. Lett.},
917	+	Pages = {157-164},
918	+	Title = {Rapid calculation of two-dimensional Ewald summation},
919	+	Volume = {340},
920	+	Year = {2001}}
921	+
922	+	@article{Arnold02,
923	+	Author = {A. Arnold and J. {de Joannis} and C. Holm},
924	+	Date-Added = {2006-04-26 09:36:09 -0400},
925	+	Date-Modified = {2006-04-26 09:37:52 -0400},
926	+	Doi = {10.1063/1.1491955},
927	+	Journal = {J. Chem. Phys.},
928	+	Number = {6},
929	+	Pages = {2496-2502},
930	+	Title = {Electrostatics in periodic slab geometries. I},
931	+	Volume = {117},
932	+	Year = {2002},
933	+	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1491955}}
934	+
935	+	@article{deJoannis02,
936	+	Author = {J. {de Joannis} and A. Arnold and C. Holm},
937	+	Date-Added = {2006-04-26 09:40:15 -0400},
938	+	Date-Modified = {2006-04-26 09:45:19 -0400},
939	+	Doi = {10.1063/1.1491954},
940	+	Journal = {J. Chem. Phys.},
941	+	Number = {6},
942	+	Pages = {2503-2512},
943	+	Title = {Electrostatics in periodic slab geometries. II},
944	+	Volume = {117},
945	+	Year = {2002},
946	+	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1491954}}
947	+
948	+	@article{Brodka04,
949	+	Author = {A. Br\'{o}dka},
950	+	Date-Added = {2006-04-26 09:41:52 -0400},
951	+	Date-Modified = {2006-04-26 09:43:52 -0400},
952	+	Doi = {10.1016/j.cplett.2004.10.086},
953	+	Journal = {Chem. Phys. Lett.},
954	+	Pages = {62-67},
955	+	Title = {Ewald summation method with electrostatic layer correction for interactions of point dipoles in slab geometry},
956	+	Volume = {400},
957	+	Year = {2004},
958	+	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2004.10.086}}
959	+
960	+	@article{Roberts95,
961	+	Author = {J.~E. Roberts and J. Schnitker},
962	+	Date-Added = {2006-03-18 20:12:23 -0500},
963	+	Date-Modified = {2006-03-18 20:13:36 -0500},
964	+	Journal = {J. Phys. Chem.},
965	+	Pages = {1322-1331},
966	+	Title = {Boundary Conditions in Sumulations of Aqueous Ionic Solutions: A Systematic Study},
967	+	Volume = {99},
968	+	Year = {1995}}
969	+
970	+	@article{Roberts94,
971	+	Author = {J.~E. Roberts and J. Schnitker},
972	+	Date-Added = {2006-03-18 20:10:37 -0500},
973	+	Date-Modified = {2006-03-18 20:12:19 -0500},
974	+	Journal = {J. Chem. Phys.},
975	+	Number = {6},
976	+	Pages = {5024-5031},
977	+	Title = {How the unit cell surface charge distriubution affects the energetics of ion-solvent interactions in simulations},
978	+	Volume = {101},
979	+	Year = {1994}}
980	+
981	+	@article{Luty96,
982	+	Author = {B.~A. Luty and W.~F. {van~Gunsteren}},
983	+	Date-Added = {2006-03-18 20:59:19 -0500},
984	+	Date-Modified = {2006-03-18 21:00:33 -0500},
985	+	Journal = {J. Phys. Chem.},
986	+	Number = {7},
987	+	Pages = {2581-2587},
988	+	Title = {Calculating Electrostatic Interactions Using the Particle-Particle Particle-Mesh Method with Nonperiodic Long-Range Interactions},
989	+	Volume = {100},
990	+	Year = {1996}}
991	+
992	+	@article{Hunenberger99a,
993	+	Author = {P.~H. H\"{u}nenberger and J.~A. McCammon},
994	+	Date-Added = {2006-03-18 20:14:24 -0500},
995	+	Date-Modified = {2006-03-18 20:16:01 -0500},
996	+	Journal = {J. Chem. Phys.},
997	+	Number = {4},
998	+	Pages = {1856-1872},
999	+	Title = {Ewald artifacts in computer simulations of ionic solvation and ion -- ion interaction: A continuum electrostatics study},
1000	+	Volume = {110},
1001	+	Year = {1999}}
1002	+
1003	+	@article{Hunenberger99b,
1004	+	Author = {P.~H. H\"{u}nenberger and J.~A. McCammon},
1005	+	Date-Added = {2006-03-16 09:45:10 -0500},
1006	+	Date-Modified = {2006-03-18 20:16:16 -0500},
1007	+	Journal = {Biophys. Chem.},
1008	+	Pages = {69-88},
1009	+	Title = {Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study},
1010	+	Volume = {78},
1011	+	Year = {1999}}
1012	+
1013	+	@article{Weber00,
1014	+	Author = {W. Weber and P.~H. H\"{u}nenberger and J.~A. McCammon},
1015	+	Date-Added = {2006-03-16 09:49:22 -0500},
1016	+	Date-Modified = {2006-03-16 09:51:17 -0500},
1017	+	Doi = {10.1021/jp9937757},
1018	+	Journal = {J. Phys. Chem. B},
1019	+	Number = {15},
1020	+	Pages = {3668-3675},
1021	+	Title = {Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation},
1022	+	Volume = {104},
1023	+	Year = {2000},
1024	+	Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp9937757}}
1025	+
1026	+	@article{Meineke05,
1027	+	Author = {M.~A. Meineke and C.~F. {Vardeman II} and T. Lin and C.~J. Fennell and J.~D. Gezelter},
1028	+	Date-Modified = {2006-03-05 12:37:31 -0500},
1029	+	Journal = {J. Comp. Chem.},
1030	+	Local-Url = {file://localhost/Users/cfennell/Documents/pdf_files/MyPapers/Meineke_OOPSE_05.pdf},
1031	+	Pages = {252-271},
1032	+	Title = {OOPSE: An Open Source Object-Oriented Parallel Simulation Engine for Molecular Dynamics},
1033	+	Volume = 26,
1034	+	Year = 2005}

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Comparing trunk/multipole/multipole_2/references.bib (file contents):
Revision 4170 by gezelter, Wed Jun 4 18:48:27 2014 UTC vs.
Revision 4208 by gezelter, Fri Aug 8 15:11:49 2014 UTC