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1,091 Matching Results
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cctbx news
The 'Computational Crystallography Toolbox' (cctbx, http://cctbx.sourceforge.net/) is the open-source component of the Phenix project (http://www.phenix-online.org/). Most recent cctbx developments are geared towards supporting new features of the phenix.refine application. Thus, the open-source mmtbx (macromolecular toolbox) module is currently being most rapidly developed. In this article we give an overview of some of the recent developments. However, the main theme of this article is the presentation of a light-weight example command-line application that was specifically developed for this newsletter: sequence alignment and superposition of two molecules read from files in PDB format. This involves parameter input based on the Phil module presented in Newsletter No. 5, fast reading of the PDB files with the new iotbx.pdb.input class, simple sequence alignment using the new mmtbx.alignment module, and use of the Kearsley (1989) superposition algorithm to find the least-squares solution for superposing C-alpha positions. The major steps are introduced individually, followed by a presentation of the complete application. The example application is deliberately limited in functionality to make it concise enough for this article. The main goal is to show how the open-source components are typically combined into an application. Even though the example is quite specific to macromolecular crystallography, we believe it …
Date:
November 22, 2006
Creator:
Grosse-Kunstleve, Ralf W.; Zwart, Peter H.; Afonine, Pavel V.; Ioerger, Thomas R. & Adams, Paul D.
Object Type:
Article
System:
The UNT Digital Library
ALE3D Simulations of Gap Closure and Surface Ignition for Cookoff Modeling
We are developing ALE3D models to describe the thermal, chemical and mechanical behavior during the heating, ignition and explosive phases of various cookoff phenomena. The candidate models and numerical strategies are being evaluated using benchmark cookoff experiments. ALE3D is a three-dimensional computer code capable of solving the model equations in a coupled fashion through all the phases of the cookoff in a single calculation. For the cookoff experiments, we are interested in representing behavior on widely varying timescales. We have used an implicit hydrodynamics option during the heating phase and an explicit solution method during the explosive phase. To complicate the modeling problem, high heat fluxes cause rapid temperature increases in boundary layers and lead to the formation of gaps between energetic and structural materials and ignition on surfaces. The initially solid energetic and structural materials react to produce gases, which fill the gaps. These materials can also melt and flow. Since an implicit solution method is used, simple no-strength materials models can no longer be used for liquids and gases. In this paper, we discuss and demonstrate choices of materials models for solid/liquid/gas mixtures to be used in conjunction with the implicit solution method. In addition, results are given …
Date:
June 22, 2006
Creator:
Howard, W. M.; McClelland, M. A. & Nichols, A. L.
Object Type:
Article
System:
The UNT Digital Library
FY04&05 LDRD Final Report Fission Fragment Sputtering
Fission fragments born within the first 7 {micro}m of the surface of U metal can eject a thousand or more atoms per fission event. Existing data in the literature show that the sputtering yield ranges from 10 to 10,000 atoms per fission event near the surface, but nothing definitive is known about the energy of the sputtered clusters. Experimental packages were constructed allowing the neutron irradiation of natural uranium foils to investigate the amount of material removed per fission event and the kinetic energy distribution of the sputtered atoms. Samples were irradiated but were never analyzed after irradiation. Similar experiments were attempted in a non-radioactive environment using accelerator driven ions in place of fission induced fragments. These experiments showed that tracks produced parallel to the surface (and not perpendicular to the surface) are the primary source of the resulting particulate ejecta. Modeling studies were conducted in parallel with the experimental work. Because the reactor irradiation experiments were not analyzed, data on the energy of the resulting particulate ejecta was not obtained. However, some data was found in the literature on self sputtering of {sup 252}Cf that was used to estimate the velocity and hence the energy of the ejected particulates. …
Date:
February 22, 2006
Creator:
Ebbinghaus, B.; Trelenberg, T.; Meier, T.; Felter, T.; Sturgeon, J.; Kuboda, A. et al.
Object Type:
Report
System:
The UNT Digital Library
Uranium-lead isotope systematics of Mars inferred from the basaltic shergottite QUE 94201
Uranium-lead ratios (commonly represented as {sup 238}U/{sup 204}Pb = {mu}) calculated for the sources of martian basalts preserve a record of petrogenetic processes that operated during early planetary differentiation and formation of martian geochemical reservoirs. To better define the range of {mu} values represented by the source regions of martian basalts, we completed U-Pb elemental and isotopic analyses on whole rock, mineral and leachate fractions from the martian meteorite Queen Alexandra Range 94201 (QUE 94201). The whole rock and silicate mineral fractions have unradiogenic Pb isotopic compositions that define a narrow range ({sup 206}Pb/{sup 204}Pb = 11.16-11.61). In contrast, the Pb isotopic compositions of weak HCl leachates are more variable and radiogenic. The intersection of the QUE 94201 data array with terrestrial Pb in {sup 206}Pb/{sup 204}Pb-{sup 207}Pb/{sup 204}Pb-{sup 208}Pb/{sup 204}Pb compositional space is consistent with varying amounts of terrestrial contamination in these fractions. We calculate that only 1-7% contamination is present in the purified silicate mineral and whole rock fractions, whereas the HCl leachates contain up to 86% terrestrial contamination. Despite the contamination, we are able to use the U-Pb data to determine the initial {sup 206}Pb/{sup 204}Pb of QUE 94201 (11.086 {+-} 0.008) and calculate the {mu} value …
Date:
December 22, 2006
Creator:
Gaffney, A M; Borg, L E & Connelly, J N
Object Type:
Article
System:
The UNT Digital Library
Atomic Force Microscope (AFM) measurements and analysis on Tinsley AIA-1000-003 primary substrate
None
Date:
February 22, 2006
Creator:
Soufli, R; Baker, S L & Robinson, J C
Object Type:
Report
System:
The UNT Digital Library
Greensheet (Houston, Tex.), Vol. 37, No. 338, Ed. 1 Tuesday, August 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
August 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 236, Ed. 1 Thursday, June 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
June 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 237, Ed. 1 Thursday, June 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
June 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 394, Ed. 1 Friday, September 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
September 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 550, Ed. 1 Friday, December 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
December 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Softwood Lumber Imports from Canada: Issues and Events
This report provides a concise historical account of the dispute over softwood lumber imports from Canada, summarizes the subsidy and injury evidence, and discusses current issues and events.
Date:
March 22, 2006
Creator:
Gorte, Ross W. & Grimmett, Jeanne J.
Object Type:
Report
System:
The UNT Digital Library
Greensheet (Houston, Tex.), Vol. 37, No. 396, Ed. 1 Friday, September 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
September 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 552, Ed. 1 Friday, December 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
December 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 30, Ed. 1 Wednesday, February 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
February 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
Greensheet (Houston, Tex.), Vol. 37, No. 498, Ed. 1 Wednesday, November 22, 2006
Free weekly newspaper that includes business and classified advertising.
Date:
November 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History
[Clipping: No more donated meat for Christ's Kitchen]
Newspaper clippings of an article about why a charity, Christ's Kitchen, is unable to accept donations of meat. There are advertisements and obituaries on the back of the clippings.
Date:
[2006-03-22..]
Creator:
Lloyd, Jennifer
Object Type:
Clipping
System:
The Portal to Texas History
[Clipping: 'Quiet zones' sounds like a good proposal]
Newspaper clipping of an opinion article about a proposal to create "quiet zones" in Victoria, Texas. On the back of the clipping is part of a photo of a child looking up.
Date:
March 22, 2006
Creator:
Bishop, Jim
Object Type:
Clipping
System:
The Portal to Texas History
[Clipping: Silencing train horns supported by council]
Newspaper clippings of an article about a Victoria City Council meeting on Tuesday, March 21, 2006, at which municipal noise control and other municipal issues were discussed. Other articles and advertisements are visible on the back of the clippings, including an article about Wal-Mart and an advertisement for Dick's Food Store.
Date:
March 22, 2006
Creator:
Tewes, David
Object Type:
Clipping
System:
The Portal to Texas History
Mannford Eagle (Mannford, Okla.), Vol. 24, No. 44, Ed. 1 Wednesday, February 22, 2006
Weekly newspaper from Mannford, Oklahoma that includes local, state, and national news along with advertising.
Date:
February 22, 2006
Creator:
Farley, Tim
Object Type:
Newspaper
System:
The Gateway to Oklahoma History
Mannford Eagle (Mannford, Okla.), Vol. 24, No. 48, Ed. 1 Wednesday, March 22, 2006
Weekly newspaper from Mannford, Oklahoma that includes local, state, and national news along with advertising.
Date:
March 22, 2006
Creator:
Farley, Tim
Object Type:
Newspaper
System:
The Gateway to Oklahoma History
Cherokeean Herald (Rusk, Tex.), Vol. 157, No. 40, Ed. 1 Wednesday, November 22, 2006
Weekly newspaper from Rusk, Texas that includes local, state and national news along with extensive advertising.
Date:
November 22, 2006
Creator:
Whitehead, Marie
Object Type:
Newspaper
System:
The Portal to Texas History
Cherokeean Herald (Rusk, Tex.), Vol. 157, No. 1, Ed. 1 Wednesday, February 22, 2006
Weekly newspaper from Rusk, Texas that includes local, state and national news along with extensive advertising.
Date:
February 22, 2006
Creator:
Whitehead, Marie
Object Type:
Newspaper
System:
The Portal to Texas History
Cherokeean Herald (Rusk, Tex.), Vol. 157, No. 5, Ed. 1 Wednesday, March 22, 2006
Weekly newspaper from Rusk, Texas that includes local, state and national news along with extensive advertising.
Date:
March 22, 2006
Creator:
Whitehead, Marie
Object Type:
Newspaper
System:
The Portal to Texas History
North Texas Daily (Denton, Tex.), Vol. 90, No. 76, Ed. 1 Wednesday, February 22, 2006
Daily student newspaper from the University of North Texas in Denton, Texas that includes local, state and campus news along with advertising.
Date:
February 22, 2006
Creator:
unknown
Object Type:
Newspaper
System:
The Portal to Texas History