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Revision 3652 by gezelter, Mon Oct 18 18:27:24 2010 UTC

+%% http://bibdesk.sourceforge.net/
-<
+%% Created for Dan Gezelter at 2008-04-30 12:15:56 -0400
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+%% Created for Dan Gezelter at 2010-10-18 13:05:47 -0400
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+%% Saved with string encoding Western (ASCII)
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+%% Saved with string encoding Unicode (UTF-8)
+@string{acp = {Adv. Chem. Phys.}}
+@string{prl = {Phys. Rev. Lett.}}
+@string{rmp = {Rev. Mod. Phys.}}
-+
-+
-+
+@article{ISI:A1984TQ73500045,
-+
+        Author = {BERENDSEN, HJC and POSTMA, JPM and VANGUNSTEREN, WF and DINOLA, A and HAAK, JR},
-+
+        Date-Added = {2010-10-18 13:04:11 -0400},
-+
+        Date-Modified = {2010-10-18 13:04:11 -0400},
-+
+        Journal = {JOURNAL OF CHEMICAL PHYSICS},
-+
+        Journal-Iso = {J. Chem. Phys.},
-+
+        Number = {8},
-+
+        Pages = {3684-3690},
-+
+        Title = {MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH},
-+
+        Volume = {81},
-+
+        Year = {1984}
-+
+}
-+
-+
+@article{ANDERSEN:1980vn,
-+
+        Address = {WOODBURY},
-+
+        Author = {ANDERSEN, H. C.},
-+
+        Cited-Reference-Count = {29},
-+
+        Date-Added = {2010-10-18 13:01:27 -0400},
-+
+        Date-Modified = {2010-10-18 13:01:27 -0400},
-+
+        Document-Type = {Article},
-+
+        Isi = {ISI:A1980JK06800026},
-+
+        Isi-Document-Delivery-Number = {JK068},
-+
+        Iso-Source-Abbreviation = {J. Chem. Phys.},
-+
+        Issn = {0021-9606},
-+
+        Journal = {JOURNAL OF CHEMICAL PHYSICS},
-+
+        Language = {English},
-+
+        Number = {4},
-+
+        Page-Count = {10},
-+
+        Pages = {2384--2393},
-+
+        Publication-Type = {J},
-+
+        Publisher = {AMER INST PHYSICS},
-+
+        Publisher-Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
-+
+        Reprint-Address = {ANDERSEN, HC, STANFORD UNIV,DEPT CHEM,STANFORD,CA 94305.},
-+
+        Source = {J CHEM PHYS},
-+
+        Subject-Category = {Physics, Atomic, Molecular & Chemical},
-+
+        Times-Cited = {2017},
-+
+        Title = {MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE},
-+
+        Volume = {72},
-+
+        Year = {1980}}
-+
-+
+@article{Sturgeon:2000kx,
-+
+        Abstract = {We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nose-Poincare thermostat, recently developed by Bond, Leimkuhler, and Laird [J. Comp. Phys. 151, 114 (1999)]. This Nose-Poincare-Andersen (NPA) formulation has advantages over the Nose-Hoover-Andersen approach in that the NPA is Hamiltonian and can take advantage of symplectic integration schemes, which lead to enhanced stability for long-time simulations. The equations of motion are integrated using a generalized leapfrog algorithm (GLA) and the method is easy to implement, symplectic, explicit, and time reversible. To demonstrate the superior stability of the method we show results for test simulations using a model for aluminum and compare it to a recently developed time-reversible algorithm for Nose-Hoover-Anderson. In addition, an extension of the NPA to multiple time steps is outlined and a symplectic and time-reversible integration algorithm, based on the GLA, is given. (C) 2000 American Institute of Physics. [S0021-9606(00)51307-5].},
-+
+        Address = {2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA},
-+
+        Author = {Sturgeon, JB and Laird, BB},
-+
+        Date-Added = {2010-10-18 13:00:24 -0400},
-+
+        Date-Modified = {2010-10-18 13:00:24 -0400},
-+
+        Isi = {000085345300002},
-+
+        Isi-Recid = {113793583},
-+
+        Isi-Ref-Recids = {81972786 39595345 109970205 51854999 66009108 53306123 99223832 60134148 54857943 67654925 80228604 52514734 52893114 79704395 68016955 83328866 101670717 73702456 44796632 88334077 95381668 80404775},
-+
+        Journal = {Journal of Chemical Physics},
-+
+        Month = feb,
-+
+        Number = {8},
-+
+        Pages = {3474--3482},
-+
+        Publisher = {AMER INST PHYSICS},
-+
+        Times-Cited = {46},
-+
+        Title = {Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat},
-+
+        Volume = {112},
-+
+        Year = {2000},
-+
+        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000085345300002}}
-+
-+
+@article{FELLER:1995fk,
-+
+        Abstract = {A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by Andersen, the deterministic equations of motion for the piston degree of freedom are replaced by a Langevin equation; a suitable choice of collision frequency then eliminates the unphysical ''ringing'' of the volume associated with the piston mass. In this way it is similar to the ''weak coupling algorithm'' developed by Berendsen and co-workers to perform molecular dynamics simulation without piston mass effects. It is shown, however, that the weak coupling algorithm induces artifacts into the simulation which can be quite severe for inhomogeneous systems such as aqueous biopolymers or liquid/liquid interfaces.},
-+
+        Address = {CIRCULATION FULFILLMENT DIV, 500 SUNNYSIDE BLVD, WOODBURY, NY 11797-2999},
-+
+        Author = {FELLER, SE and ZHANG, YH and PASTOR, RW and BROOKS, BR},
-+
+        Date-Added = {2010-10-18 12:59:12 -0400},
-+
+        Date-Modified = {2010-10-18 12:59:12 -0400},
-+
+        Isi = {A1995RU11000023},
-+
+        Isi-Recid = {92912418},
-+
+        Isi-Ref-Recids = {64516210 39595345 53816621 49016001 49016003 92912419 52031423 49377405 61751037 8052804 92912420 88334077 51117777 53442503 92912421 13886649 31384453 87659780 85624658 53101078 87752055 92912422},
-+
+        Journal = {Journal of Chemical Physics},
-+
+        Month = sep,
-+
+        Number = {11},
-+
+        Pages = {4613--4621},
-+
+        Publisher = {AMER INST PHYSICS},
-+
+        Times-Cited = {603},
-+
+        Title = {CONSTANT-PRESSURE MOLECULAR-DYNAMICS SIMULATION - THE LANGEVIN PISTON METHOD},
-+
+        Volume = {103},
-+
+        Year = {1995},
-+
+        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=A1995RU11000023}}
-+
-+
+@article{Jakobsen:2005uq,
-+
+        Abstract = {We present a method for constant-pressure and constant-surface tension simulations in dissipative particle dynamics using a Langevin piston approach. We demonstrate that the corresponding equations of motion lead to the relevant ensembles and propose an appropriate scheme of integration. After having identified a suitable set of parameters for the approach, we demonstrate the feasibility of the approach by applying it to two different systems, a simple isotropic fluid and an anisotropic fluid lipid-bilayer membrane in water. Results are presented for, respectively, isothermal bulk compressibility, tracer diffusion coefficient, lipid head-group area, and isothermal area compressibility. We find that our Langevin piston approach leads to improvements over other approaches in terms of faster equilibration and shorter correlation times of various system variables.},
-+
+        Address = {CIRCULATION \& FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA},
-+
+        Author = {Jakobsen, AF},
-+
+        Date-Added = {2010-10-18 12:59:12 -0400},
-+
+        Date-Modified = {2010-10-18 12:59:12 -0400},
-+
+        Doi = {DOI 10.1063/1.1867374},
-+
+        Isi = {000228287900056},
-+
+        Isi-Recid = {143814862},
-+
+        Isi-Ref-Recids = {72962882 39595345 143814863 91397367 92912418 110813457 111518806 49778585 102083652 120914607 80001319 54857943 111485260 88334077 95381668 130520135 41081337 135065719 126224491 120652643 108464729 123676541 127189050 123938968},
-+
+        Journal = {Journal of Chemical Physics},
-+
+        Month = mar,
-+
+        Number = {12},
-+
+        Publisher = {AMER INST PHYSICS},
-+
+        Times-Cited = {44},
-+
+        Title = {Constant-pressure and constant-surface tension simulations in dissipative particle dynamics},
-+
+        Volume = {122},
-+
+        Year = {2005},
-+
+        Bdsk-Url-1 = {http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS&DestLinkType=FullRecord;KeyUT=000228287900056}}
-+
-+
+@misc{openmd,
-+
+        Author = {J. Daniel Gezelter and Shenyu Kuang and James Marr and Kelsey Stocker and Chunlei Li and Charles F. Vardeman and Teng Lin and Christopher J. Fennell and Xiuquan Sun and Kyle Daily and Yang Zheng and Matthew A. Meineke},
-+
+        Date-Added = {2010-10-18 12:51:55 -0400},
-+
+        Date-Modified = {2010-10-18 12:51:55 -0400},
-+
+        Howpublished = {Available at {\tt http://openmd.net}},
-+
+        Title = {{OpenMD, an open source engine for molecular dynamics}}}
-+
-+
+@article{Fine1973,
-+
+        Author = {Fine, Rana A. and Millero, Frank J.},
-+
+        Date-Added = {2010-09-22 15:53:25 -0400},
-+
+        Date-Modified = {2010-09-22 15:53:25 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {water; isothermal compressibility; experiment},
-+
+        Number = {10},
-+
+        Pages = {5529-5536},
-+
+        Title = {Compressibility of water as a function of temperature and pressure},
-+
+        Volume = {59},
-+
+        Year = {1973},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Pi2009,
-+
+        Author = {Pi, Helena L. and Aragones, Juan L. and Vega, Carlos and Noya, Eva G. and Abascal, Jose L.F. and Gonzalez, Miguel A. and McBride,, Carl},
-+
+        Date-Added = {2010-09-22 15:53:20 -0400},
-+
+        Date-Modified = {2010-09-22 15:53:20 -0400},
-+
+        Journal = {Mol. Phys.},
-+
+        Keywords = {water; isothermal compressibility; density},
-+
+        Number = {4},
-+
+        Pages = {365-374},
-+
+        Title = {Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: Density maxima, and density, isothermal compressibility and heat capacity minima},
-+
+        Volume = {107},
-+
+        Year = {2009},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Grote1995,
-+
+        Author = {Grote, Marcus J. and Keller, Joseph B.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Keywords = {boundary},
-+
+        Title = {On nonreflecting boundary conditions},
-+
+        Year = {1995},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Warshel1978,
-+
+        Author = {A. Warshel},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chem. Phys. Lett.},
-+
+        Keywords = {boundary; SCSSD},
-+
+        Month = {May},
-+
+        Number = {3},
-+
+        Pages = {454-458},
-+
+        Title = {A microscopic model for calculations of chemical processes in aqueous solutions},
-+
+        Volume = {55},
-+
+        Year = {1978},
-+
+        Bdsk-File-1 = {YnBsaXN0MDDUAQIDBAUIJidUJHRvcFgkb2JqZWN0c1gkdmVyc2lvblkkYXJjaGl2ZXLRBgdUcm9vdIABqAkKFRYXGyIjVSRudWxs0wsMDQ4RFFpOUy5vYmplY3RzV05TLmtleXNWJGNsYXNzog8QgASABqISE4ACgAOAB1lhbGlhc0RhdGFccmVsYXRpdmVQYXRo0hgNGRpXTlMuZGF0YU8RAZwAAAAAAZwAAgAACFNlcmVuaXR5AAAAAAAAAAAAAAAAAAAAAAAAAMiiw+JIKwAAABJC+Q9XYXJzaGVsMTk3OC5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEkMsyHxLIwAAAAAAAAAAAAEABAAACSAAAAAAAAAAAAAAAAAAAAAGUGFwZXJzABAACAAAyKL8IgAAABEACAAAyHyDYwAAAAEAFAASQvkAEkLjABI4nQASOJAAAJHaAAIAQVNlcmVuaXR5OlVzZXJzOmtzdG9ja2UxOkRvY3VtZW50czpSZXNlYXJjaDpQYXBlcnM6V2Fyc2hlbDE5NzgucGRmAAAOACAADwBXAGEAcgBzAGgAZQBsADEAOQA3ADgALgBwAGQAZgAPABIACABTAGUAcgBlAG4AaQB0AHkAEgA4VXNlcnMva3N0b2NrZTEvRG9jdW1lbnRzL1Jlc2VhcmNoL1BhcGVycy9XYXJzaGVsMTk3OC5wZGYAEwABLwAAFQACAA///wAAgAXSHB0eH1gkY2xhc3Nlc1okY2xhc3NuYW1lox8gIV1OU011dGFibGVEYXRhVk5TRGF0YVhOU09iamVjdF8QLC4uL0RvY3VtZW50cy9SZXNlYXJjaC9QYXBlcnMvV2Fyc2hlbDE5NzgucGRm0hwdJCWiJSFcTlNEaWN0aW9uYXJ5EgABhqBfEA9OU0tleWVkQXJjaGl2ZXIACAARABYAHwAoADIANQA6ADwARQBLAFIAXQBlAGwAbwBxAHMAdgB4AHoAfACGAJMAmACgAkACQgJHAlACWwJfAm0CdAJ9AqwCsQK0AsECxgAAAAAAAAIBAAAAAAAAACgAAAAAAAAAAAAAAAAAAALY}}
-+
-+
+@article{Belch1985,
-+
+        Abstract = {The structure in a water cluster restrictedby a hydrophobic wall was studied as a function of the distance from the wall. Significant orientational preference was observed near the surface. This preference is very similar to that present in liquid water near planar hydrophobic surfaces of infinite extend.},
-+
+        Author = {Belch, A.C. and Berkowitz, M.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chem. Phys. Lett.},
-+
+        Keywords = {dewetting; boundary},
-+
+        Month = {January},
-+
+        Number = {3},
-+
+        Pages = {278-282},
-+
+        Title = {Molecular dynamics simulations of TIPS2 water restricted by a spherical hydrophobic boundary},
-+
+        Volume = {113},
-+
+        Year = {1985},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{King1989,
-+
+        Abstract = {A consistent simulation of ionic or strongly polar solutes in polar solvents presents a major challenge from both fundamental and practical aspects. The frequently used method of periodic boundary conditions (PBC) does not correctly take into account the symmetry of the solute field. Instead of using PBC, it is natural to model this type of system as a sphere (with the solute at the origin), but the boundary conditions to be used in such a model are not obvious. Early calculations performed with our surface constrained soft sphere dipoles (SCSSD) model indicated that the dipoles near the surface ofthe sphere will show unusual orientational preferences (they will overpolarize) unless a corrective force is included in the model, and thus we implemented polarization constraints in this spherical model of polar solutions. More recent approaches that treated the surface with stochastic dynamics, but did not take into account the surface polarization effects, were also found to exhibit these nonphysical orientational preferences. The present work develops a surface constrained all- atom solvent (SCAAS) model in order to consistently treat the surface polarization effects in all-atom molecular dynamics simulations. The SCAAS model, which was presented in a preliminary way in previous works, introduces surface constraints as boundary conditions in order to make the necessarily finite system behave as if it was part of an infinite system. The performance of the model with regard to various properties of bulk water is examined by comparing its results to those obtained by PBC simulations. The results obtained from SCAAS models of different sizes are found to be similar to each other and to the corresponding PBC results. The performance of the model in simulations of solvated ions is emphasized and a comparison of the results obtained with spheres of different sizes demonstrates that the model does not possess significant size dependence. This indicates that the model can be used with a relatively small number of solvent molecules for convergent simulation of structure, energetics, and dynamics of polar solutions. The much simpler fixed center Langevin dipoles (FCLD) model is also examined and found to provide a powerful tool for estimating solvation free energies. Finally, a preliminary study of the dielectric properties of the SCAAS model is reported and the potential of this model for exploring the correct implementation of the solvent reaction field is discussed.},
-+
+        Author = {King, G. and Warshel, A.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {dewetting; boundary},
-+
+        Month = {September},
-+
+        Number = {6},
-+
+        Pages = {3647-3661},
-+
+        Title = {A surface constrained all-atom solvent model for effective simulations of polar solutions},
-+
+        Volume = {91},
-+
+        Year = {1989},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Lee1984,
-+
+        Abstract = {Molecular dynamics simulations have been carried out for liquid water between flat hydrophobic s~rf~ces. The surfaces p.rodu~edensity oscillations that extend at lea~t 10 A into the liquid, and slgmficant molecular onentatlOnal preferences that extend at least 7 A into the liquid. The liquid structure nearest the surface is characterized by "dangling" hydrogen bonds; i.e., a typical water molecule at the surface has one potentially hydrogen-bonding group oriented toward the hydrophobic surface. This surface arrangement represents a balance between the tendencies of the liquid to maximize the number of hydrogen bonds on the one hand, and to maximize the packing density of the molecules on the other. A detailed analysis shows that the structural properties of the liquid farther from the surface can be understood as effects imposed by this surface structure. These results show that the hydration structure of large hydrophobic surfaces
-+
+can be very different from that of small hydrophobic molecules.},
-+
+        Author = {Lee, C.Y. and McCammon, J.A. and Rossky, P.J.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {dewetting; boundary},
-+
+        Month = {May},
-+
+        Number = {9},
-+
+        Pages = {4448-4455},
-+
+        Title = {The structure of liquid water at an extended hydrophobic surface},
-+
+        Volume = {80},
-+
+        Year = {1984},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Beglov1994,
-+
+        Abstract = {An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster. A rigorous theoretical formulation is given for the solvent boundary potential which takes the influence of the surrounding bulk into account. The solvent boundary potential is the configuration-dependent solvation free energy of an effective cluster composed of an arbitrary solute and a finite number of explicit solvent molecules embedded inside a hard sphere of variable radius; the hard sphere does not act directly on the solute or the explicit solvent molecules, and its radius varies according to the instantaneous configurations. The formulation follows from an exact separation of the multidimensional configurational Boltzmann integral in terms of the solvent molecules nearest to the solute and the remaining bulk solvent molecules. An approximation to the solvent boundary potential is constructed for simulations of bulk water at constant pressure, including the influence of van der Waals and electrostatic interactions. The approximation is illustrated with calculations of the solvation free energy of a water molecule and of sodium and potassium ions. The influence of bulk solvent on the conformational equilibrium of molecular solutes is illustrated by performing umbrella sampling calculations of n-butane and alanine dipeptide in water. The boundary potential is tested to examine the dependence of the results on the number of water molecules included explicitly in the simulations. It is observed that bulk-like results are obtained, even when only the waters in the first hydration shell are included explicitly.},
-+
+        Author = {Beglov, D. and Roux, B.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {dewetting; boundary},
-+
+        Month = {June},
-+
+        Number = {12},
-+
+        Pages = {9050-9063},
-+
+        Title = {Finite representations of an infinite bulk system: Solvent boundary potential for computer simulations},
-+
+        Volume = {100},
-+
+        Year = {1994},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Choudhury2007,
-+
+        Author = {Niharendu Choudhury and B. Montgomery Pettitt},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Am. Chem. Soc.},
-+
+        Keywords = {dewetting; hydrophobic},
-+
+        Number = {15},
-+
+        Pages = {4847-4852},
-+
+        Title = {The dewetting transition and the hydrophobic effect},
-+
+        Volume = {129},
-+
+        Year = {2007},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Du1994,
-+
+        Author = {Quan Du and Eric Freysz and Y. Ron Shen},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Science},
-+
+        Keywords = {dewetting; hydrophobic boundary},
-+
+        Month = {May},
-+
+        Pages = {826-828},
-+
+        Title = {Surface vibrational spectroscopic studies of hydrogen bonding and hydrophobicity},
-+
+        Volume = {264},
-+
+        Year = {1994},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Lee1994,
-+
+        Author = {Song Hi Lee and Peter J. Rossky},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {dewetting; hydrophobic boundary; hydrophilic boundary},
-+
+        Month = {February},
-+
+        Number = {4},
-+
+        Pages = {3334-3345},
-+
+        Title = {A comparison of the structure and dynamics of liquid water at hydrophobic and hydrophilic surfaces - a molecular dynamics simulation study},
-+
+        Volume = {100},
-+
+        Year = {1994},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Taylor1996,
-+
+        Author = {Ramona S. Taylor and Liem X. Dang and Bruce C. Garrett},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {dewetting; SPC/E},
-+
+        Pages = {11720-11725},
-+
+        Title = {Molecular dynamics simulations of the liquid/vapor interface of SPC/E water},
-+
+        Volume = {100},
-+
+        Year = {1996},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Du1993,
-+
+        Author = {Q. Du and R. Superfine and E. Freysz and Y.R. Shen},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Phys. Rev. Lett.},
-+
+        Keywords = {dewetting; water; experiment; hydrophobic boundary},
-+
+        Month = {April},
-+
+        Number = {15},
-+
+        Pages = {2313-2316},
-+
+        Title = {Vibrational spectroscopy of water at the vapor/water interface},
-+
+        Volume = {70},
-+
+        Year = {1993},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Li2005,
-+
+        Abstract = {A new approach is developed to study the dynamics of the localized process in solutions and other condensed phase systems. The approach employs a fluctuating elastic boundary (FEB) model which encloses the simulated system in an elastic bag that mimics the effects of the bulk solvent. This alleviates the need for periodic boundary conditions and allows for a reduction in the number of solvent molecules that need to be included in the simulation. The boundary bag is modeled as a mesh of quasi-particles connected by elastic bonds. The FEB model allows for volume and density fluctuations characteristic of the bulk system, and the shape of the boundary fluctuates during the course of the simulation to adapt to the configuration fluctuations of the explicit solute-solvent system inside. The method is applied to the simulation of a Lennard-Jones model of liquid argon. Various structural and dynamical quantities are computed and compared with those obtained from conventional periodic boundary simulations. The agreement between the two is excellent in most cases, thus validating the viability of the FEB method.},
-+
+        Author = {Li, Y. and Krilov, G. and Berne, B.J.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem. B},
-+
+        Keywords = {Elastic bag; dewetting},
-+
+        Pages = {463-470},
-+
+        Title = {Elastic bag model for molecular dynamics simulations of solvated systems: Application to liquid argon},
-+
+        Volume = {109},
-+
+        Year = {2005},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Debenedetti1986,
-+
+        Author = {Debenedetti, P.G.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {fluctuation dissipation},
-+
+        Month = {February},
-+
+        Number = {3},
-+
+        Pages = {1778-1787},
-+
+        Title = {On the relationship between principal fluctuations and stability coefficients in multicomponent systems},
-+
+        Volume = {84},
-+
+        Year = {1986},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Bagchi1997,
-+
+        Abstract = {Constant temperature and constant pressure molecular dynamics calculations have been performed on the extended simple point charge (SPC/E) model water to understand the effects of pressure on its structural and dynamical properties. The effect of pressure is to increase the presence of interstitial water molecules, which is shown to be responsible for the experimentally observed increase in the first x-ray diffraction peak and a broadening of the OdOO bond angle distribution. These structural changes lead to weaker hydrogen bonding and the observed minimum in the rotational correlation time as a function of pressure. The weak maximum in the measured translational diffusion coefficient at around 1.5 kbar was not reproduced. The temperature of the density maximum was estimated to occur at 2454 K, which suggests that structural changes with increasing pressure and decreasing temperature are not quantitatively reproduced by the SPC/E model.   {\copyright} 1997 American Institute of Physics. [S0021-9606(97)51644-8]},
-+
+        Author = {Bagchi, K. and Balasubramanian, S. and Klein, M.L.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {g(r); SPC/E; pressure},
-+
+        Month = {November},
-+
+        Number = {22},
-+
+        Pages = {8561-8567},
-+
+        Title = {The effects of pressure on structural and dynamical properties of associated liquids: Molecular dynamics calculations for the extended simple point charge model of water},
-+
+        Volume = {20},
-+
+        Year = {1997},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Minceva-Sukarova1984,
-+
+        Author = {Minceva-Sukarova, B. and Sherman, W.F. and Wilkinson, G.R.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. C: Solid State Phys.},
-+
+        Keywords = {ice; structure; pressure},
-+
+        Pages = {5833-5850},
-+
+        Title = {The raman spectra of ice (Ih, II, III, V, VI and IX) as functions of pressure and temperature},
-+
+        Volume = {17},
-+
+        Year = {1984},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Hummer2000,
-+
+        Author = {G. Hummer and S. Garde and A.E. Garc{\'\i}a and L.R. Pratt},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chemical Physics},
-+
+        Keywords = {interface; hydrophobic boundary; structure},
-+
+        Pages = {349-370},
-+
+        Title = {New perspectives on hydrophobic effects},
-+
+        Volume = {258},
-+
+        Year = {2000},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Perera1991,
-+
+        Author = {Perera, Lalith and Berkowitz, Max L.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {ions; polarizable},
-+
+        Month = {August},
-+
+        Number = {3},
-+
+        Pages = {1954-1963},
-+
+        Title = {Many-body effects in molecular dynamics simulations of Na+(H2O)n and Cl-(H2O)n clusters},
-+
+        Volume = {95},
-+
+        Year = {1991},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Stuart1996,
-+
+        Abstract = {Polarizable and nonpolarizable potential models for both water and chloride are used to address the issue of surfaceVsinteriorsolvationofthechlorideioninCl(H2O)n-clusters,fornupto255. Wefindthat,evenfor the largest clusters, simulations with polarizable water models show that the chloride ion is preferentially solvated near the surface of the cluster. This behavior is not observed with a nonpolarizable model. The many-body effects are not directly responsible for this solvation behavior; polarizability appears to be important primarilyforitsroleinfacilitatingalargeraveragedipolemomentonthewatermodel. Polarizabilityonthe chloride ion is not found to have a substantial effect on the structure of the clusters.},
-+
+        Author = {Stuart, S.J. and Berne, B.J.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {ions; polarizable; chloride},
-+
+        Pages = {11934-11943},
-+
+        Title = {Effects of polarizability on the hydration of the chloride ion},
-+
+        Volume = {100},
-+
+        Year = {1996},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Motakabbir1990,
-+
+        Abstract = {Molecular dynamics computer simulations on rigid SPC/E water molecules were performed. The goal of the simulations is to study the behavior of isothermal compressibility, which was calculated in the simulations at T = 298, 273, and 248 K. Thecalculatedisothermalcompressibilitiesatthesetemperaturesdisplayatrendcontrarytotheexperimentalobservations. The hydrogen-bonded network in water was also investigated. No correlation between the temperature dependence of isothermal compressibility and the number of hydrogen-bonded pentagons was observed.},
-+
+        Author = {Motakabbir, K.A. and Berkowitz, M.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {isothermal compressibility; SPC/E; Pa},
-+
+        Pages = {8359-8362},
-+
+        Title = {Isothermal compressibility of SPC/E water},
-+
+        Volume = {94},
-+
+        Year = {1990},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Vedamuthu1995,
-+
+        Author = {Vedamuthu, Mary and Singh, Surjit and Robinson, G. Wilse},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {isothermal compressibility; water},
-+
+        Pages = {9263-9267},
-+
+        Title = {Properties of liquid water. 4. The isothermal compressibility minimum near 50 C},
-+
+        Volume = {99},
-+
+        Year = {1995},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Brancato2009,
-+
+        Author = {Giuseppe Brancato and Nadia Rega and Vincenzo Barone},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chem. Phys. Lett},
-+
+        Keywords = {non-periodic boundary conditions},
-+
+        Pages = {177-181},
-+
+        Title = {Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions},
-+
+        Volume = {483},
-+
+        Year = {2009},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Baltazar2006,
-+
+        Author = {S.E. Baltazar and A.H. Romero and J.L. Rodr{\'\i}guez-L{\'o}pez and H. Terrones and R. Marto{\v n}{\'a}k},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Computational Materials Science},
-+
+        Keywords = {NPT},
-+
+        Pages = {526-536},
-+
+        Title = {Assessment of isobaric-isothermal (NPT) simulations for finite systems},
-+
+        Volume = {37},
-+
+        Year = {2006},
-+
+        Bdsk-File-1 = {YnBsaXN0MDDUAQIDBAUIJidUJHRvcFgkb2JqZWN0c1gkdmVyc2lvblkkYXJjaGl2ZXLRBgdUcm9vdIABqAkKFRYXGyIjVSRudWxs0wsMDQ4RFFpOUy5vYmplY3RzV05TLmtleXNWJGNsYXNzog8QgASABqISE4ACgAOAB1lhbGlhc0RhdGFccmVsYXRpdmVQYXRo0hgNGRpXTlMuZGF0YU8RAaAAAAAAAaAAAgAACFNlcmVuaXR5AAAAAAAAAAAAAAAAAAAAAAAAAMiiw+JIKwAAABJC+RBCYWx0YXphcjIwMDYucGRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEkMpyDQhlgAAAAAAAAAAAAEABAAACSAAAAAAAAAAAAAAAAAAAAAGUGFwZXJzABAACAAAyKL8IgAAABEACAAAyDRZ1gAAAAEAFAASQvkAEkLjABI4nQASOJAAAJHaAAIAQlNlcmVuaXR5OlVzZXJzOmtzdG9ja2UxOkRvY3VtZW50czpSZXNlYXJjaDpQYXBlcnM6QmFsdGF6YXIyMDA2LnBkZgAOACIAEABCAGEAbAB0AGEAegBhAHIAMgAwADAANgAuAHAAZABmAA8AEgAIAFMAZQByAGUAbgBpAHQAeQASADlVc2Vycy9rc3RvY2tlMS9Eb2N1bWVudHMvUmVzZWFyY2gvUGFwZXJzL0JhbHRhemFyMjAwNi5wZGYAABMAAS8AABUAAgAP//8AAIAF0hwdHh9YJGNsYXNzZXNaJGNsYXNzbmFtZaMfICFdTlNNdXRhYmxlRGF0YVZOU0RhdGFYTlNPYmplY3RfEC0uLi9Eb2N1bWVudHMvUmVzZWFyY2gvUGFwZXJzL0JhbHRhemFyMjAwNi5wZGbSHB0kJaIlIVxOU0RpY3Rpb25hcnkSAAGGoF8QD05TS2V5ZWRBcmNoaXZlcgAIABEAFgAfACgAMgA1ADoAPABFAEsAUgBdAGUAbABvAHEAcwB2AHgAegB8AIYAkwCYAKACRAJGAksCVAJfAmMCcQJ4AoECsQK2ArkCxgLLAAAAAAAAAgEAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAt0=}}
-+
-+
+@article{Urquidi1999,
-+
+        Author = {J. Urquidi and S. Singh and C.H. Cho and G.W. Robinson},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Phys. Rev. Lett.},
-+
+        Keywords = {pressure; structure},
-+
+        Month = {September},
-+
+        Number = {12},
-+
+        Pages = {2348-2350},
-+
+        Title = {Origin of temperature and pressure effects on the radial distribution function of water},
-+
+        Volume = {83},
-+
+        Year = {1999},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Robinson1999,
-+
+        Author = {G. Wilse Robinson and Chul Hee Cho and Jacob Urquidi},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {pressure; structure},
-+
+        Month = {July},
-+
+        Number = {2},
-+
+        Pages = {698-702},
-+
+        Title = {Isobestic points in liquid water: Further strong evidence for the two-state mixture model},
-+
+        Volume = {111},
-+
+        Year = {1999},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Gorbaty1999,
-+
+        Author = {Yu. E. Gorbaty and G.V. Bondarenko and A.G. Kalinichev and A.V. Okhulkov},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Mol. Phys.},
-+
+        Keywords = {pressure; structure},
-+
+        Number = {11},
-+
+        Pages = {1659-1665},
-+
+        Title = {The effect of pressure on hydrogen bonding in water: IR study of νOD HDO at pressures of up to 1500 bar},
-+
+        Volume = {96},
-+
+        Year = {1999},
-+
+        Bdsk-File-1 = {YnBsaXN0MDDUAQIDBAUIJidUJHRvcFgkb2JqZWN0c1gkdmVyc2lvblkkYXJjaGl2ZXLRBgdUcm9vdIABqAkKFRYXGyIjVSRudWxs0wsMDQ4RFFpOUy5vYmplY3RzV05TLmtleXNWJGNsYXNzog8QgASABqISE4ACgAOAB1lhbGlhc0RhdGFccmVsYXRpdmVQYXRo0hgNGRpXTlMuZGF0YU8RAZwAAAAAAZwAAgAACFNlcmVuaXR5AAAAAAAAAAAAAAAAAAAAAAAAAMiiw+JIKwAAABJC+Q9Hb3JiYXR5MTk5OS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEkL/yDgg8AAAAAAAAAAAAAEABAAACSAAAAAAAAAAAAAAAAAAAAAGUGFwZXJzABAACAAAyKL8IgAAABEACAAAyDhZMAAAAAEAFAASQvkAEkLjABI4nQASOJAAAJHaAAIAQVNlcmVuaXR5OlVzZXJzOmtzdG9ja2UxOkRvY3VtZW50czpSZXNlYXJjaDpQYXBlcnM6R29yYmF0eTE5OTkucGRmAAAOACAADwBHAG8AcgBiAGEAdAB5ADEAOQA5ADkALgBwAGQAZgAPABIACABTAGUAcgBlAG4AaQB0AHkAEgA4VXNlcnMva3N0b2NrZTEvRG9jdW1lbnRzL1Jlc2VhcmNoL1BhcGVycy9Hb3JiYXR5MTk5OS5wZGYAEwABLwAAFQACAA///wAAgAXSHB0eH1gkY2xhc3Nlc1okY2xhc3NuYW1lox8gIV1OU011dGFibGVEYXRhVk5TRGF0YVhOU09iamVjdF8QLC4uL0RvY3VtZW50cy9SZXNlYXJjaC9QYXBlcnMvR29yYmF0eTE5OTkucGRm0hwdJCWiJSFcTlNEaWN0aW9uYXJ5EgABhqBfEA9OU0tleWVkQXJjaGl2ZXIACAARABYAHwAoADIANQA6ADwARQBLAFIAXQBlAGwAbwBxAHMAdgB4AHoAfACGAJMAmACgAkACQgJHAlACWwJfAm0CdAJ9AqwCsQK0AsECxgAAAAAAAAIBAAAAAAAAACgAAAAAAAAAAAAAAAAAAALY}}
-+
-+
+@article{Stillinger1974,
-+
+        Abstract = {The technique of computer simulation by molecular dynamics has been used to investigate highly compressed water at mass density 1.346 glcm3. The calculations involve 216 rigid molecules, subject to an additive interaction (the "ST2 potential") whose strong anisotropic character has been shown to describe the hydrogen bond phenomenon. In the light of previous calculations on the same model at ordinary pressures, substantial restructuring of the liquid in response to compression is obvious. No evidence arises to support description of the liquid in terms of crystal structures of ices VI and VII, the solid forms that might be expected to be relevant at the chosen density. The calculations indicate that the initial effect of pressure increase (at I atm) leads to increased fluidity, as is known to be the case for real water.},
-+
+        Author = {Frank H. Stillinger and Aneesur Rahman},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {pressure; structure; water},
-+
+        Month = {December},
-+
+        Number = {12},
-+
+        Pages = {4973-4980},
-+
+        Title = {Molecular dynamics study of liquid water under high compression},
-+
+        Volume = {61},
-+
+        Year = {1974},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Impey1981,
-+
+        Author = {R.W. Impey and M.L. Klein and I.R. McDonald},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {pressure; structure; water},
-+
+        Number = {1},
-+
+        Pages = {647-652},
-+
+        Title = {Molecular dynamics studies of the structure of water at high temperatures and density},
-+
+        Volume = {74},
-+
+        Year = {1981},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Wang2006,
-+
+        Author = {Jiyao Wang and Yuqing Deng and Beno{\^\i}t Roux},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Biophysical Journal},
-+
+        Keywords = {restraining potential},
-+
+        Month = {October},
-+
+        Pages = {2798-2814},
-+
+        Title = {Absolute binding free energy calculations using molecular dynamics simulations with restraining potentials},
-+
+        Volume = {91},
-+
+        Year = {2006},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Warshel1979,
-+
+        Author = {Warshel, Arieh},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {SCSSD; boundary; water},
-+
+        Number = {12},
-+
+        Pages = {1640-1652},
-+
+        Title = {Calculations of chemical processes in solutions},
-+
+        Volume = {83},
-+
+        Year = {1979},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Campo2010,
-+
+        Author = {M.G. Campo},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Papers in Physics},
-+
+        Keywords = {SPC/E},
-+
+        Number = {article 020001},
-+
+        Pages = {020001-1 - 020001-7},
-+
+        Title = {Structural and dynamic properties of SPC/E water},
-+
+        Volume = {2},
-+
+        Year = {2010},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Berendsen1987,
-+
+        Author = {H.J.C. Berendsen and J.R. Grigera and T.P. Straatsma},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem.},
-+
+        Keywords = {SPC/E},
-+
+        Pages = {6269-6271},
-+
+        Title = {The missing term in effective pair potentials},
-+
+        Volume = {91},
-+
+        Year = {1987},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Jorgensen1998,
-+
+        Abstract = {Monte Carlo statistical mechanics simulations have been carried out with the TIP3P, SPC, and TIP4P models for liquid water at 13 temperatures from 􏰮50􏰯C to 100􏰯C at 1 atm. Long runs with 512 water molecules provided definitive results for densities. Although the TIP4P model yields a flat region in the density profile and a temperature of maximum density near 􏰮15􏰯C, the SPC and TIP3P models show monotonically increasing density with decreasing temperature. Results for heats of vaporization, isothermal compressibilities, and coefficients of thermal expansion and their convergence characteristics are also reported.  􏰱 1998 John Wiley & Sons, Inc.       J Comput Chem 19: 1179􏰰1186, 1998},
-+
+        Author = {Jorgensen, W.L. and Jenson, C.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Journal of Computational Chemistry},
-+
+        Keywords = {SPC/E; density; water models; structure; g(r)},
-+
+        Number = {10},
-+
+        Pages = {1179-1186},
-+
+        Title = {Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density},
-+
+        Volume = {19},
-+
+        Year = {1998},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Peltz2003,
-+
+        Author = {Csaba Peltz and Andr{\'a}s Baranyai and Ariel A. Chialvo and Peter T. Cummings},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Molecular Simulation},
-+
+        Keywords = {SPC/E; structure},
-+
+        Number = {1},
-+
+        Pages = {13-21},
-+
+        Title = {Microstructure of water at the level of three-particle correlation functions as predicted by classical intermolecular models},
-+
+        Volume = {29},
-+
+        Year = {2003},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Kratky1980,
-+
+        Author = {K.W. Kratky},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Journal of Computational Physics},
-+
+        Keywords = {spherical boundary conditions},
-+
+        Pages = {205-217},
-+
+        Title = {New boundary conditions for computer experiments of thermodynamic systems},
-+
+        Volume = {37},
-+
+        Year = {1980},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Kratky1982,
-+
+        Author = {K.W. Kratky and W. Schreiner},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {spherical boundary conditions},
-+
+        Pages = {313-320},
-+
+        Title = {Computational techniques for spherical boundary conditions},
-+
+        Volume = {47},
-+
+        Year = {1982},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Schreiner1983,
-+
+        Author = {W. Schreiner and K.W. Kratky},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Mol. Phys.},
-+
+        Keywords = {spherical boundary conditions},
-+
+        Number = {3},
-+
+        Pages = {435-452},
-+
+        Title = {Finiteness effects in computer simulation of fluids with spherical boundary conditions},
-+
+        Volume = {50},
-+
+        Year = {1983},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Brooks1983a,
-+
+        Author = {Brooks, C.L III and Karplus, M.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:38 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {stochastic boundary conditions},
-+
+        Month = {December},
-+
+        Number = {12},
-+
+        Pages = {6312-6325},
-+
+        Title = {Deformable stochastic boundaries in molecular dynamics},
-+
+        Volume = {79},
-+
+        Year = {1983},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Berkowitz1982,
-+
+        Author = {Max Berkowitz and J. Andrew McCammon},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chem. Phys. Lett.},
-+
+        Keywords = {stochastic boundary conditions},
-+
+        Month = {July},
-+
+        Number = {3},
-+
+        Pages = {215-217},
-+
+        Title = {Molecular dynamics with stochastic boundary conditions},
-+
+        Volume = {90},
-+
+        Year = {1982},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Paolantoni2009,
-+
+        Author = {M. Paolantoni and N. Faginas Lago and M. Albert{\'\i} and A. Lagan{\'a}},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys. Chem. A},
-+
+        Keywords = {tetrahedrality, q},
-+
+        Pages = {15100-15105},
-+
+        Title = {Tetrahedral ordering in water: Raman profiles and their temperature dependence},
-+
+        Volume = {113},
-+
+        Year = {2009},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Chau1998,
-+
+        Author = {P.L. Chau and A.J. Hardwick},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Mol. Phys.},
-+
+        Keywords = {tetrahedrality; q; structure},
-+
+        Number = {3},
-+
+        Pages = {511-518},
-+
+        Title = {A new order parameter for tetrahedral configurations},
-+
+        Volume = {93},
-+
+        Year = {1998},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Scatena2001,
-+
+        Author = {Scatena, L.F. and Brown, M.G. and Richmond, G.L.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Science},
-+
+        Keywords = {water; experiment; dewetting; hydrophobic boundary},
-+
+        Month = {May},
-+
+        Pages = {908-912},
-+
+        Title = {Water at hydrophobic surfaces: Weak hydrogen bonding and strong orientation effects},
-+
+        Volume = {292},
-+
+        Year = {2001},
-+
+        Bdsk-File-1 = {YnBsaXN0MDDUAQIDBAUIJidUJHRvcFgkb2JqZWN0c1gkdmVyc2lvblkkYXJjaGl2ZXLRBgdUcm9vdIABqAkKFRYXGyIjVSRudWxs0wsMDQ4RFFpOUy5vYmplY3RzV05TLmtleXNWJGNsYXNzog8QgASABqISE4ACgAOAB1lhbGlhc0RhdGFccmVsYXRpdmVQYXRo0hgNGRpXTlMuZGF0YU8RAZwAAAAAAZwAAgAACFNlcmVuaXR5AAAAAAAAAAAAAAAAAAAAAAAAAMiiw+JIKwAAABJC+Q9TY2F0ZW5hMjAwMS5wZGYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEkMDyCQtvwAAAAAAAAAAAAEABAAACSAAAAAAAAAAAAAAAAAAAAAGUGFwZXJzABAACAAAyKL8IgAAABEACAAAyCRl/wAAAAEAFAASQvkAEkLjABI4nQASOJAAAJHaAAIAQVNlcmVuaXR5OlVzZXJzOmtzdG9ja2UxOkRvY3VtZW50czpSZXNlYXJjaDpQYXBlcnM6U2NhdGVuYTIwMDEucGRmAAAOACAADwBTAGMAYQB0AGUAbgBhADIAMAAwADEALgBwAGQAZgAPABIACABTAGUAcgBlAG4AaQB0AHkAEgA4VXNlcnMva3N0b2NrZTEvRG9jdW1lbnRzL1Jlc2VhcmNoL1BhcGVycy9TY2F0ZW5hMjAwMS5wZGYAEwABLwAAFQACAA///wAAgAXSHB0eH1gkY2xhc3Nlc1okY2xhc3NuYW1lox8gIV1OU011dGFibGVEYXRhVk5TRGF0YVhOU09iamVjdF8QLC4uL0RvY3VtZW50cy9SZXNlYXJjaC9QYXBlcnMvU2NhdGVuYTIwMDEucGRm0hwdJCWiJSFcTlNEaWN0aW9uYXJ5EgABhqBfEA9OU0tleWVkQXJjaGl2ZXIACAARABYAHwAoADIANQA6ADwARQBLAFIAXQBlAGwAbwBxAHMAdgB4AHoAfACGAJMAmACgAkACQgJHAlACWwJfAm0CdAJ9AqwCsQK0AsECxgAAAAAAAAIBAAAAAAAAACgAAAAAAAAAAAAAAAAAAALY}}
-+
-+
+@article{Vega2005,
-+
+        Abstract = {The melting point of ice Ih for the TIP3P, SPC, SPC/E, TIP4P, TIP4P/Ew and TIP5P models has been determined by computer simulation. It has been found that the melting points of ice Ih for these models are 146, 190, 215, 232, 245 and 274 K respectively. Thus from the models of water available so far only TIP5P reproduces the experimental melting point of water. The relative stability of ice II with respect to ice Ih at the normal melting point has also been considered. Ice II is more stable than ice Ih for the TIP3P, SPC, SPC/E and TIP5P models. Only for the TIP4P and TIP4P/Ew models is ice Ih more stable than ice II at low pressures. The complete phase diagram for the SPC/E, TIP4P and TIP5P models has been computed. It has been found that SPC/E and TIP5P do not correctly describe the phase diagram of water. However, TIP4P provides a qualitatively correct description of the phase diagram of water. A slight modification of the parameters of the TIP4P model yields a new model, denoted as TIP4P/ice, which reproduces the experimental melting point of water and provides an excellent description of the densities of all ice phases.},
-+
+        Author = {Vega, C. and Abascal, J.L.F. and MacDowell, L.G. and McBride, C.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Phys.: Condes. Matter},
-+
+        Keywords = {water; model},
-+
+        Pages = {S3283-S3288},
-+
+        Title = {Can simple models describe the phase diagram of water?},
-+
+        Volume = {17},
-+
+        Year = {2005},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Jhon2006,
-+
+        Author = {Jhon, Young In and No, Kyoung Tai and Jhon, Mu Shik},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Fluid Phase Equilibria},
-+
+        Keywords = {water; q; tetrahedrality},
-+
+        Pages = {160-166},
-+
+        Title = {The molecular-level relationship between the properties of liquid water molecules and orientational order},
-+
+        Volume = {244},
-+
+        Year = {2006},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Ohtaki1997,
-+
+        Author = {Hitoshi Ohtaki and Tam{\'a}s Radnai and Toshio Yamaguchi},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chemical Society Reviews},
-+
+        Keywords = {water; structure},
-+
+        Pages = {41-51},
-+
+        Title = {Structure of water under subcritical and supercritical conditions studied by solution X-ray diffraction},
-+
+        Year = {1997},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Tanaka1987,
-+
+        Author = {Hideki Tanaka and Iwao Ohmine},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {water; structure},
-+
+        Number = {10},
-+
+        Pages = {6128-6139},
-+
+        Title = {Large local energy fluctuations in water},
-+
+        Volume = {87},
-+
+        Year = {1987},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Kalinichev1999,
-+
+        Abstract = {Monte Carlo computer simulations with the TIP4P intermolecular potential are performed in 9 thermodynamic states of compressed liquid water along the 298 K isotherm. Two distinct pressure ranges are found in the pressure dependence of the O-O near-neighbor distances in qualitative agreement with the X-ray diffraction data. Nevertheless, the experimentally observed minimum in this dependence is not reproduced by the present simulations. The evolution of hydrogen-bonded network in liquid water under gradual compression is quantitatively analyzed using the combined geometric and energetic criterion of hydrogen bonding. Despite some bending and weakening of the existing hydrogen bonds, the average topology of the H-bonded network remains intact, and the average number of hydrogen bonds per a water molecule remains constant ((nrm) = 3.2) over the whole pressure range studied, while the increase in density is mainly achieved by an increased packing efficiency of non-bonded nearest and second nearest neighbors.},
-+
+        Author = {Kalinichev, A.G. and Gorbaty, Yu.E. and Okhulkov, A.V.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Journal of Molecular Liquids},
-+
+        Keywords = {water; structure; g(r); pressure; TIP4P},
-+
+        Pages = {57-72},
-+
+        Title = {Structure and hydrogen bonding of liquid water at high hydrostatic pressures: Monte Carlo NPT-ensemble simulations up to 10 kbar},
-+
+        Volume = {82},
-+
+        Year = {1999},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Mishima1998,
-+
+        Author = {Osamu Mishima and H. Eugene Stanley},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Nature},
-+
+        Keywords = {water; structure; liquid-liquid transition},
-+
+        Month = {March},
-+
+        Pages = {164-168},
-+
+        Title = {Decompression-induced melting of ice IV and the liquid-liquid transition in water},
-+
+        Volume = {392},
-+
+        Year = {1998},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{Jancso1984,
-+
+        Abstract = {Molecular dynamics simulations of liquid water at densities of 0.9718 and 1.346 g/cm3. and at temperatures of 63 and 77'T have been performed employing a modified version of the central-force model of water. The structural changes observed are in reasonably good agreement with recent high-pressure neutron scattering studies. The self-diffusion coefficient has been found to decrease by = 35% on compression. The OH stretching frequency underwent a shift of 10 cm-' in the directionof lower frequencies and was accompanied by an increase in the average O-H bond length.},
-+
+        Author = {Jancs{\'o}, G. and Bopp, P. and Heinzinger, K.},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Chemical Physics},
-+
+        Keywords = {water; structure; pressure},
-+
+        Pages = {377-387},
-+
+        Title = {Molecular dynamics study of high-density liquid water using a modified central-force potential},
-+
+        Volume = {85},
-+
+        Year = {1984},
-+
+        Bdsk-File-1 = {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}}
-+
+@article{Kumar,
-+
+        Author = {Pradeep Kumar and Sergey V. Buldyrev and H. Eugene Stanley},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {arXiv:0807.4699v1},
-+
+        Keywords = {water; structure; q; tetrahedrality},
-+
+        Title = {Space-Time Correlations in the Orientational Order Parameter and the Orientational Entropy of Water},
-+
+        Bdsk-File-1 = {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}}
-+
+@article{Errington2001,
-+
+        Author = {Jeffrey R. Errington and Pablo G. Debenedetti},
-+
+        Date-Added = {2010-09-08 16:48:01 -0400},
-+
+        Date-Modified = {2010-09-08 16:48:01 -0400},
-+
+        Journal = {Nature},
-+
+        Keywords = {water; structure; q; tetrahedrality},
-+
+        Month = {January},
-+
+        Pages = {318-321},
-+
+        Title = {Relationship between structural order and the anomalies of liquid water},
-+
+        Volume = {409},
-+
+        Year = {2001},
-+
+        Bdsk-File-1 = {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}}
-+
-+
+@article{cite-key,
-+
+        Date-Added = {2010-08-27 15:57:54 -0400},
-+
+        Date-Modified = {2010-08-27 15:57:54 -0400}}
-+
-+
+@article{Glattli2002,
-+
+        Author = {A. Gl{\"a}ttli and X. Daura and W.F. van Gunsteren},
-+
+        Date-Added = {2010-08-27 15:54:36 -0400},
-+
+        Date-Modified = {2010-08-27 15:57:25 -0400},
-+
+        Journal = {J. Chem. Phys.},
-+
+        Keywords = {isothermal compressibility; SPC/E, atm},
-+
+        Month = {June},
-+
+        Number = {22},
-+
+        Pages = {9811-9828},
-+
+        Title = {Derivation of an improved single point charge model for liquid water: SPC/A and SPC/L},
-+
+        Volume = {116},
-+
+        Year = {2002}}
-+
+@article{Jeffrey:2006dk,
+        Author = {Jeffrey,D. J. and Onishi,Y.},
+        Date-Added = {2008-04-30 12:15:31 -0400},
+@article{Garcia-de-la-Torre:2001wd,
+        Abstract = { The calculation of hydrodynamic and other solution properties of rigid macromolecules, using bead-shell model methodologies, requires the specification of the macromolecular shape in a format that can be interfaced with existing programs for hydrodynamic computations. Here, a procedure is presented for such a structural specification that is applicable to arbitrarily shaped particles. A computer program (), in which the user inserts the code needed to determine the structure, produces an structural file that is interpreted by another program () which is in charge of the computation of properties. As simple and yet illustrative examples we consider two cases: (1) dimeric structures composed of ellipsoidal subunits; and (2) toroidal structures, presenting simple equations that predict the properties of toroids with varying radial ratios.},
-<
+        Author = {{Garc\'{i}a de la Torre}, Jose },
->
+        Author = {{Garc\'{i}a de la Torre}, Jose},
+        Date-Added = {2008-04-29 15:11:32 -0400},
+        Date-Modified = {2008-04-29 15:11:32 -0400},
+        Journal = {Biophysical Chemistry},
+@article{Nienhuis:1970lr,
+        Abstract = { A quantummechanical system consisting of N light bath particles and one heavy Brownian linear rotator is considered. By employing the multiple time scale technique and the Wigner representation of quantummechanics, a Fokker-Planck equation for the motion of the Brownian particle is derived. Some properties of this equation are briefly discussed.},
-<
+        Author = {Nienhuis, G. },
->
+        Author = {Nienhuis, G.},
+        Date-Added = {2008-03-13 16:53:44 -0400},
+        Date-Modified = {2008-03-13 16:53:44 -0400},
+        Journal = {Physica},
+        Pubm = {Print},
+        Rn = {0 (Amino Acids); 0 (Peptides); 7440-44-0 (Carbon)},
+        Sb = {IM},
-<
+        So = {Biophys J. 1996 Mar;70(3):1183-97. },
->
+        So = {Biophys J. 1996 Mar;70(3):1183-97.},
+        Stat = {MEDLINE},
+        Title = {Modeling of polypeptide chains as C alpha chains, C alpha chains with C beta, and C alpha chains with ellipsoidal lateral chains.},
+        Volume = {70},
+        Title = {Model for Lamellar Phases of Interacting Lipid Membranes},
+        Volume = 61,
+        Year = 1988,
-<
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->
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+@article{Daw89,
+        Author = {Murray~S. Daw},

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Comparing trunk/langevinHull/langevinHull.bib (file contents): Revision 3640 by gezelter, Thu Aug 12 20:25:00 2010 UTC vs. Revision 3652 by gezelter, Mon Oct 18 18:27:24 2010 UTC

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Comparing trunk/langevinHull/langevinHull.bib (file contents):
Revision 3640 by gezelter, Thu Aug 12 20:25:00 2010 UTC vs.
Revision 3652 by gezelter, Mon Oct 18 18:27:24 2010 UTC