Development of a simple, self-consistent polarizable model for liquid water

Yu, Haibo; Hansson, Tomas; Gunsteren, Wilfred F. van

doi:10.1063/1.1523915

Cited by 212 publications

(267 citation statements)

References 70 publications

(55 reference statements)

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“…Various water models with internal degrees of freedom have been studied as well. These internal degrees are bond length and angle vibrations [20][21][22][23] or even polarization effects [24][25][26][27][28]. Such models are not considered here.…”

Section: Atomistic Water Modelsmentioning

confidence: 99%

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

2009

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Abstract. We employ the inverse Boltzmann method to coarse-grain three commonly used three-site water models (TIP3P, SPC and SPC/E) where one molecule is replaced with one coarse-grained particle with isotropic two-body interactions only. The shape of the coarse-grained potentials is dominated by the ratio of two lengths, which can be rationalized by the geometric constraints of the water clusters. It is shown that for simple two-body potentials either the radial distribution function or the geometrical packing can be optimized. In a similar way, as needed for multiscale methods, either the pressure or the compressibility can be fitted to the all atom liquid. In total, a speed-up by a factor of about 50 in computational time can be reached by this coarse-graining procedure.

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Section: Atomistic Water Modelsmentioning

confidence: 99%

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

2009

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“…For example, the MCY ͑Matsuoka Clementi Yoshimine͒ potential 25 is among the earliest models derived by fitting a number of configuration interaction computations on the dimer. A number of empirical or semiempirical potentials are obtained by fitting experimental and simulated properties of liquid water [44][45][46][47][48][49][50][51] or ice. 52,53 In the present work, we focus on the water octamer for two main reasons.…”

Section: Introductionmentioning

confidence: 99%

The thermodynamic and ground state properties of the TIP4P water octamer

Asare

Musah

Curotto

et al. 2009

The Journal of Chemical Physics

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Several stochastic simulations of the TIP4P ͓W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 ͑1983͔͒ water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for the diffusion Monte Carlo algorithm is obtained by optimizing a simple wave function using variational Monte Carlo enhanced with parallel tempering to overcome quasiergodicity problems. The quantum heat capacity of the TIP4P octamer contains a pronounced melting peak at 160 K, about 50 K lower than the classical melting peak. The zero point energy of the TIP4P water octamer is 0.0348Ϯ 0.0002 hartree. By characterizing several large samples of configurations visited by both guided and unguided diffusion walks, we determine that both the TIP4P and the SPC ͓H. J. C. Berendsen, J. P. Postma, W. F. von Gunsteren, and J. Hermans, ͑Intermolecular Forces, Reidel, 1981͒. p. 331͔ octamer have a ground state wave functions predominantly contained within the D 2d basin of attraction. This result contrasts with the structure of the global minimum for the TIP4P potential, which is an S 4 cube. Comparisons of the thermodynamic and ground-state properties are made with the SPC octamer as well.

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“…is an enzyme [36] in the metabolic pathway responsible for the formation of important biological mediators called prostanoids (including the prostaglandin, prostacyclin and thromboxane). There are two isoforms of COX, namely COX-1 and COX-2 [37].…”

Section: Cyclooxygenase (Cox)mentioning

confidence: 99%

2006 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

Avery¹,

Barlow²

2006

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iii Executive SummaryThe Pacific Northwest National Laboratory (PNNL) hosted its third annual Summer Research Institute in Interfacial and Condensed Phase Chemical Physics from May through September 2006. During this period, twenty PNNL scientists hosted twentyseven scientists from twenty-five different universities. Of the twenty-seven participants, one was a graduating senior; twenty-one were graduate students; one was a postdoctoral fellow; and four were university faculty members. PNNL-16185iv PNNL-16185 v We also acknowledge Ms. Rebecca J. Janosky of PNNL¹s Science and Engineering Education Office. She handled a myriad of details associated with appointments, including awards, agreements and disbursements, while dealing with a major reorganization. We also wish to acknowledge Ms. Carol A. Elledge, Publications Design Group, Ms. Cori C. Blake, Web Ops, Mr. Mark D. Bayless, Rich Interaction Environments, and Ms. Rose M. Watt, Graph and Multimedia Design Group, respectively, for their expertise and timeliness in creating and developing the institute¹s website, application website and finalizing the institute¹s brochure. Mr. David Spiel provided expert photography support.Special and belated acknowledgement is owed to my wife, Mrs. Janice Barlow. She initiated the Summer Institute barbeques that have become something of a tradition. Each year we have hosted, and deeply enjoyed two of these get-togethers at our home.This year we inaugurated a collaboration with the National Science Foundation (NSF), discussed below. However here we need to acknowledge the roles of Dr. Katherine Covet of the NSF and Dr. Allison A. Campbell and Ms. Terry J. Law of EMSL in making this happen.Finally, we wish to acknowledge the U.S. Department of Energy¹s Office of Basic Energy Sciences from whom we received the guidance to initiate the Summer Research Institute in Interfacial and Condensed Phase Chemical Physics and from whom support was ultimately derived.The real stars of the Interfacial and Condensed Phase Chemical Physics Research Institute were our participants. The remainder of this document is largely devoted to them. 1 identified an Office of Basic Energy Science (BES) Mission Stretch Goal: "To establish PNNL in a national leadership role in the area of theoretical and experimental condensed phase and interfacial chemical physics research." Successful achievement of a national leadership role will be evidenced by: "Establishment of a summer school (at least two weeks in duration) to educate graduate students and young scientists in state-of-the-art theory, simulation, and experimental measurement, with a total attendance of at east 60 over the contract period."Interfacial and Condensed Phase Chemical Physics is not so much a field of study as it is a cross cutting concept. Important issues exist in nearly every scientific discipline from Astronomy to Zoology that fall with the purview of this concept. Likewise all of the technology and engineering of the modern world and hopes for future development depend to one deg...

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Development of a simple, self-consistent polarizable model for liquid water

Cited by 212 publications

References 70 publications

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?

The thermodynamic and ground state properties of the TIP4P water octamer

2006 Annual Report Summer Research Institute Interfacial and Condensed Phase Chemical Physics

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