Utility program

Gale J 1999. General Utility Lattice Program Manual, Imperial College, London.  [c.648]

In this chapter derivation of the working equations of various finite element schemes, described in Chapter 3, are explained. These schemes provide the basis for construction of finite element algorithms for simulation of polymeric flow regimes. The working equations of the most commonly used schemes are given in Cartesian, polar and axisymmetric coordinate systems to simplify their incorporation into the finite element program listed in Chapter 7. An example demonstrating the utilization of these equations for modification (or further development) of this program is also included in Chapter 7.  [c.111]

In most programs, it is still possible to input a geometry manually in an ASCII input file. If the geometry is already in a file but of the wrong format, there are several utilities for converting molecular structure files. The most popular of these is the Babel program, which is described in Appendix A.  [c.67]

Most programs that employ symmetry-adapted orbitals only use Abelian symmetry groups. Abelian groups are point groups in which all the symmetry operators commute. Often, the program will hrst determine the molecules symmetry and then use the largest Abelian subgroup. To our knowledge, the only software package that can utilize non-Abelian symmetry groups is Jaguar.  [c.127]

The program comes with its own job queue system. Jobs are submitted to this queue via a script, which can be edited to utilize third-party batch-queuing systems instead.  [c.331]

The price for all this functionality is that the user must invest time in learning how to get the program to run to completion, to compute the desired properties, and to work with the available hardware conhguration. Even users who utilize only a limited subset of this functionality can expect some amount of trial and error, and the need to read manuals and ask more experienced users for help. The program output contains a large amount of information, much of which may not be used by the average user. The error messages can also be cryptic. Due to the complexity of the code, there are frequent revisions of the program released to hx minor problems. In the revision we tested, the ONIOM method failed for some levels of theory and chemical systems.  [c.336]

The ASCII input file includes elements of a scripting language. Thus, the input can contain variables, loops, and procedures. This is one of the aspects of the program that makes it possible to do very complex calculations. The documentation describes the input options, but does not discuss when and why they should be used. The user must have a solid understanding of ah initio theory in order to correctly utilize many of the functions in this program. It is very powerful, but not for beginners.  [c.339]

Distance Geometry. Another technique which utilizes both rule-based and computational geometry methods for generating 3-D stmctures is called distance geometry. This technique, which owes its origins to Cayley (108) in 1841, has been popularized as a result of pioneering work (109,110) and by the DGEOM program (111), and appHcations (112,113) developed by researchers at the University of California at San Francisco. The technique is unique among stmcture or conformation generation methods in that it appHes equally weU to both small and large molecular ensembles. The distance geometry algorithm has been interfaced with a graphical display engine (113) and the method used to generate multiple conformations of flexible and complex ring systems to faciHtate conformational analysis. The use of distance geometry (DG) in conformational searching has been eloquently summarized (114). There, the idea is to generate multiple, geometrically feasible conformations for energy refinement by MM or QM methods. The mix of random and systematic stmcture generation permits a fairly thorough search of conformational space. Others have also detailed the use of DG in molecular modeling, particularly in the context of macromolecular stmcture generation and docking (115), wherein the basics of the mathematical elements of the technique, how distance constraints are developed for determining the distance bounds which determine stmctural features, the metric matrix technique for developing the geometries, and additional techniques from computational geometry which are integral to DG are all given. Of particular interest are the summaries of the appHcations of DG to the generation of polymers and biomolecules (alone or in conjunction with nmr or x-ray) data, Hgand-receptor docking studies, and pharmacophore modeling. Ghose and Crippen (116) have provided a summary of the spectmm of distance geometry appHcations and the utiHty of distance geometry in molecular modeling, a portion of which is quoted in a slightly adapted form in the foUowing Hst  [c.167]

Figure 3 shows the capacity utilization resulting from the production program ia a multipurpose plant. The aimual percentage of occupation is shown on the x-axis reflecting the overall busiaess condition, and the level of equipment utilization is shown on thejy-axis, reflecting the degree of sophistication of the fine chemicals to be produced. Several conclusions can be drawn Figure 3 shows the capacity utilization resulting from the production program ia a multipurpose plant. The aimual percentage of occupation is shown on the x-axis reflecting the overall busiaess condition, and the level of equipment utilization is shown on thejy-axis, reflecting the degree of sophistication of the fine chemicals to be produced. Several conclusions can be drawn
The AFC fuel-ceU module for the U.S. Apollo space program (57-cm diameter, 112-cm high, - 110 kg, 1.42 kW at 27—31 V, 0.6-kW average power) utilized pure H2 and O2 and concentrated electrolyte (85 wt % KOH) to permit cell operation at lower (ca 400 kPa (58 psi) reactant gas pressure) pressure without electrolyte boiling. Using this concentrated electrolyte, cell performance is not as high as ia the less concentrated electrolyte thus the operating temperature was iacreased to 260°C. The typical performance of this AFC was 0.85 V at 150 m A /cm, which compared favorably to the performance of the original cell operating at about 10 times higher pressure.  [c.579]

Health and Safety Factors. Magnesium carbonates and its basic hydrated forms have minimal toxicological effects when encountered at normal exposure levels. However, in response to the possible adverse effects of long-term exposure to magnesium carbonate dust, the ACGIH has estabhshed a TLV—TWA of 10 mg/m for magnesite dust that contains no asbestos (qv) fibers and less than 1% free siUca (56). These compounds are best utilized within a conscientiously appHed program of industrial hygiene (qv).  [c.343]

In this competitive world it is expected of managers to operate facilities without intermptions, shutdowns, utility outages, and environmental problems. Especially in manufacturing plants the cost of production equipment and production labor is so high that even a short business intermption can impact the profit and loss of business. The problem of operation increases with complicated automation, safety requirements, environmental protection, and energy conservation. In facility management aU this can only be accomplished with increased and better maintenance efforts. One of the goals of good management is to operate with a predictive and preventive maintenance program that prevents unscheduled utility service intermptions and machine breakdowns. A reasonable cost of such a program contributes to the profitability of manufacturing plants and results in reduction of operating costs and increased productivity. This all can be accomplished by organising, managing, and controlling maintenance.  [c.441]

In order to ensure that an electrolysis plant maintains a high on-stream factor, continuous and ongoing anode recoating programs are utilized based on removing and recoating the anode prior to coating failure. Allowing coatings to suffer catastrophic failure while in operation can result in a difficult situation owing both to the logistics of anode replacement in the operating circuit as well as the amount of time consumed in reprocessing the stmcture at the recoating faciUty. Only a limited number of spare anodes are available. Because as many as 30,000 anodes are required at a world-scale chlorine-producing faciUty, coating replacement is necessarily an ongoing activity, especially when coating life is relatively short, as in mercury chlorine cells and in electrogalvanizing lines. In cases where coating life extends for a period of 10 years or more, as in diaphragm chlorine cells, coating replacement can involve the use of a periodic recoating program which should be instituted well in advance of any anticipated plant-wide coating failure. For a large chlorine plant, such a program might continue for a period of four to five years.  [c.124]

Regenerative systems that dissociate carbon dioxide to recover the oxygen are of interest to the U.S. space program and in long-duration habitat support. The Bosch process utilizes an iron catalyst for the single-step reaction of hydrogen, carbon dioxide, water, and carbon at 700°C. Oxygen is produced by water electrolysis, and the hydrogen is recycled to the Bosch reactor. Carbon is removed as a sohd.  [c.488]

In the grid-connected market, energy prices and regulatory poHcies have a primary impact on the growth rate and form of market penetration. The market is geographically fragmented based on competing energy prices and options for electricity supply as well as the rates of localized demand growth and sunlight availabiHty. In general, U.S. utiHties anticipate that photovoltaic systems can compete iato the twenty-first century for distributed voltage support generation additions, as PV power system selling prices reach the 3.00— 6.00/watt total iastaHed system price. In 1994 prices as low as 6.25/W were quoted to the Sacramento Municipal UtiHty District for its pioneering PV program. The core of the government role ia accelerating utilization of PV power is to provide support, especially with regulatory groups to permit early market entry.  [c.475]

Highly Integrated Processing. Integrated multiple process and multiple process functions within individual reactors are growing considerations and where employed must be taken into account when designing a pilot-plant program. These close couplings are driven by the economic and environmental requirements for thermally efficient utilization of raw materials, obtaining high yields of desired products, conserving air, water, and land resources, and minimizing health and safety related hazards.  [c.520]

Because of the relative slowness of main memory (compared with the CPU), most computers have a much smaller, but much faster cache memory subsystem that augments main memory. The size of the cache memory and the extent to which a program can utilize the cache can be critical deterrninants of performance. Again, there are some common optimization techniques designed to maximize cache utilization.  [c.89]

Cache Coherence. Another effect that leads to reduced throughput from computers with multiple independent processors is the issue of cache coherence (18). The performance of many of these machines is critically dependent on the cache utilization of the program. For efficiency, individual processors may store frequentiy used variables in cache only and not write the value to memory immediately (a so-called write-back cache system). A problem arises when another processor needs to access the current value of that variable. The most current value for that variable may be in another processor s cache memory, rather than in main memory. Multiprocessors with cache memories require expHcit mechanisms for ensuring cache coherency among the processors. In many such systems the trend has been to implement a separate bus used just for such interprocessor communication and synchronization operations, rather than taking up bandwidth from the main system memory bus. Nevertheless, a shared bus architecture will always be of decreasing effectiveness as more and more processes are added, because the bandwidth shared among the processors is finite.  [c.95]

Another approach to the design phase of the structure-based design cycle utilizes the computet program DOCK, which iacreases the chances that compounds chosen for testing will be inhibitors. Novel lead compounds have been developed for l ctobacillus casei thymidylate synthase by usiag DOCK, x-ray crystallography, and additional computational analysis for the selection of potential inhibitors from a pool of commercially available compounds (61). Initial, weak-binding inhibitors were found by using DOCK and the x-ray crystal stmcture of TS to screen the small molecule database, FCD. X-ray crystal stmctures of resulting enzyme-inhibitor complexes were further analyzed, generating a pool of potential inhibitors. DOCK was then used to assess the complementarity of these molecules to the enzyme active site, and they were rank-ordered accordingly. As can be seen in Table 2, many of the top-scoring compounds showed inhibition in the ]lM range. The stmctures of the top tanked compounds with IC qS at or below 100 ]lM are shown in Figure 9. These phenolphthalein derivatives are quite different in stmcture from the natural substrates of TS, which is useful for novel lead discovery.  [c.327]

As part of a soflds utilization program at SCGP-1, gasifier slag has been used as a principal component in concrete mixtures (Slagcrete) to make roads, pads, and storage bins. Other appHcations of gasifier slag and fly slag that are expected to be promising are in asphalt (qv) aggregate, Portland cement kiln feed, and lightweight aggregate (see Cement) (44). Compressive strength and dynamic creep tests have shown that both slag and fly slag have excellent constmction properties.  [c.276]

A database is a centrahzed location for data storage. The use of databases enhances system performance by maintaining complex relations between data elements while reducing data redundancy. A database may be built based on the relational model, the entity relationship model, or some other model. The database manager is a system utility program or programs acting as the gatekeeper to the databases. All functions retrieving or modifying data must submit a request to the manager. Information required to access the database include the tag name of the database entity, often referred to as a point, the attributes to be accessed, and the values if modifying. The database manager maintains the integrity of the databases by executing a request only  [c.772]

Where trucks are used, it is best to install concrete headways in the sludge drying bed wide enough to carry the dual wheels since the drying bed can be damaged if the trucks are driven directly on the sand. The treadways should be installed so that good access is provided to all parts of the beds. If permanent treadways have not been installed, heavy planks may be placed on the sand. Large plants will normally utilize mechanical equipment for handling the dried sludge. Some communities have encouraged public usage of the dried sludge. In some cases users are allowed to remove the sludge from the beds, but this may not be satisfactory in many cases. Local regulations should be reviewed before attempting to establish a public utilization program.  [c.545]

These comparisons are for the serial versions of the algorithms only. Figure 6 compares the running time of complete MD simulations (in this case, a box containing 23,832 water molecules, or equivalently 71,496 atoms) performed with the different periodic solvers, as well as traditional methods utilizing cutoff radii. The MD program used is SigmaXplus, a research version of SigmaX from Dr. Jan Hermans at the University of North Carolina at Chapel Hill, modified to accept both PME and our multipole codes. The solvers used are summarized in Table 1.  [c.468]

Once it entered production mode, the strengths and weaknesses of the NAMD design could be determined. C++, message-driven execution, and the concept of patches had each proven their utility and the program performed well on small numbers of processors. There were also some problems. Load balancing was hampered because most of the work was concentrated in a few patches near the center of the system (simulations lacked periodic boundary conditions). A patch with multiple neighbors on the same node would send several identical messages to that node the workaround for this unnecessarily complicated the communication system. Finally, it was found that a patchcentric flow of control created a mixing of the essentially serial simulation algorithm with the parallel logic for responding to incoming messages, obfuscating both and requiring an understanding of the message structure in order to make trivial modifications to the iterative loop. For these reasons, it was decided that a major redesign was necessary and work began on NAMD 2.  [c.476]

AlPHOS provides methods for the recognition of synthetic equivalents to incorporate data from a database of available fine chemicals. Forty functional groups are categorized into nine groups of synthetic equivalents. These groups are applied for the abstraction of data, and the resulting library is structured into a hierarchy using abstract graphs. Another interesting derivative of the AlPHOS system is the reaction prediction program SOPHIA, which utilizes the same  [c.576]

The hydrocarbon research program of the Toker Institute was able in many ways to build on and utilize results of our fundamental work on superacid-catalyzed reactions and their mechanistic aspects (includ-  [c.133]

A semiempirical crystal band structure program, called BZ, is bundled with MOPAC 2000. There is also a utility, referred to as MAKPOL, for generating the input for band structure calculations with BZ. With the use of MAKPOL, the input for band-structure computations is only slightly more complicated than that for molecular calculations.  [c.343]

MacroModel (we tested Version 6.5) is a powerful molecular mechanics program. The program can be run from either its graphic interface or an ASCII command file. The command file structure allows very complex simulations to be performed. The XCluster utility permits the analysis and filtering of a large number of structures, such as Monte Carlo or dynamics trajectories. The documentation is very thorough.  [c.344]

The QSAR utilities include functions for molecular diversity, similarity, and clustering. Both two- and three-dimensional pharmacophore hngerprinting techniques are available. It also includes the binary QSAR method designed for high-throughput screening. The hole hller function generates a new database that spans the diversity of multiple existing databases. Correlation and contingency analysis are available to determine which descriptors should be used. Over 130 descriptors are available, which include geometry, surface areas, topological indices, energy contributions, log R, refractivity, and charge density description. The program was not able to compute descriptors requiring semi-empirical or ah initio computations.  [c.346]

SynTree (we tested Version 3.0) is a program for finding organic synthesis routes. It uses a retrosynthetic algorithm and a database of known reactions. The database of reactions includes 450 reactions typically included in an undergraduate organic curriculum. The algorithm includes the ability to recognize when protective groups are needed. There are utility programs to add additional reactions.  [c.358]

Improved Vehicle Performa.nce. One of the advantages of operating engines on hydrogen, as compared to hydrocarbon fuels, is the higher utilization efficiency that can be achieved. In a testing program sponsored by the United States Postal Service, two identical vehicles were operated on a mral mail route (36). One vehicle had a conventional gasoline engine, the other was retrofitted for hydrogen operation. The engine conversion method employed was water injection and hydrogen was stored in an iron—titanium—manganese hydride. Miles traveled and fuel consumed was monitored for each vehicle daily to determine the efficiency of a hydrogen engine in a mail deUvery appHcation. The hydrogen-fueled vehicle proved more efficient than the gasoline counterpart as can be seen in Figure 8.  [c.460]

Xanthan gum [11138-66-2] is an anionic heteropolysaccharide produced by several species of bacteria in the genus Aanthomonas A. campestris NRRL B-1459 produces the biopolymer with the most desirable physical properties and is used for commercial production of xanthan gum (see Gums). This strain was identified in the 1950s as part of a program to develop microbial polysaccharides derived from fermentations utilizing com sugar (333,334). The primary  [c.301]

Antibiotics, and all other marketed drug products, ate identified by three different types of names ( /) a chemical name based on standard rules of chemical nomenclature, (2) a genetic (nonproprietary) name that is relatively short and follows a systematic procedure of desctibiag a compound stmcture-type and utility, and (J) a trade name that is given by the manufacturer to distinguish it from competitive products. Some of the antibiotics discovered prior to 1961, when the U.S. adopted names (USAN) program started, had received many different names ia the chemical literature. The USAN program is a specifically organized effort ia the United States directed to produciag simple and useful nonproprietary names for drugs while the drug is stiU ia its iavestigational stage (10). Most of the antibiotics reported ia literature are not of commercial iaterest and are not given generic names. If the chemical name is too complex, a trivial (nonsystematic or semisystematic) name is often assigned by the discoverer. For iadustrial organizations these names usually appear as alphanumeric coded identifiers such as LL-F28249 a, given the generic name of nemadectin when the commercial potential became apparent (11).  [c.474]

In 1954, Congress passed additional atomic energy legislation that redefined the U.S. atomic energy program by ending the federal government s secrecy concerning certain atomic energy information. The AEC was instmcted by Congress to encourage widespread participation in the development and utilization of atomic energy for peacehil purposes. EoUowing the 1954 Act, the AEC played three principal roles (/) managing the U.S. atomic weapons program (2) promoting the private use of atomic energy for peacehil purposes, such as power generation and (J) protecting pubHc health and safety from the potential hazards of nuclear-related programs. At that time, the AEC began estabUshing guidelines for nuclear power plant licensing as well as radiation protection guidelines.  [c.92]

The U.S. Department of Energy has funded a research program to develop the Hquid-phase methanol process (LPMEOH) (33). This process utilizes a catalyst such as copper—zinc oxide suspended in a hydrocarbon oil. The Hquid phase is used as a heat-transfer medium and allows the reaction to be conducted at higher conversions than conventional reactor designs. In addition, the use of the LPMEOH process allows the use of a coal-derived, CO-rich synthesis gas. Typical reactor conditions for this process are 3.5—6.3 MPa (35—60 atm) and 473—563 K (see Methanol).  [c.51]

A castor meal treating program for simultaneous detoxification and deaHergenation led to the development of a process to detoxify the meal by heat and moisture and to deaHergenate by chemical and water treatment utilizing expander/extmder processing techniques (14). This detoxified and deaHergenated castor meal is safe to use as feed for animals (see Feeds and feed additives).  [c.152]

The techniques of determining the proper proportions of raw materials to achieve a mix of good bumabiUty and clinker composition may be determined by computer using an iterative program, starting with raw components of known composition. The concept of targets may be utilized, including fixed values of moduH, compound content, and amount of any raw material element in the final clinker. The number of targets that may be set is one less than the number of raw materials. The fuel ash must be considered as one of the raw materials. Representative chemical analyses of raw materials used in making Portiand and high alumina cements are given in Table 3, analyses of cements of various types appear in Table 4, and thek potential compound compositions in Table 5.  [c.286]

Since the 1970s, imports to the United States and other highly developed countries have shifted from chromite to ferrochromium as countries having low cost energy and natural resources have installed the furnace capacity to convert the ore to ferrochromium. Supply routes from overseas sources are long and thus chromium-consuming industries maintain large stocks. A study by the National Materials Advisory Board of national contingency plans for chromium utilization during crisis has been pubUshed (39), and a U.S. congressionaHy-mandated stockpile conversion program whereby a large part of the chromite ore in the National Defense Stockpile is being converted to ferrochromium in a seven-year program miming from 1987 to 1993 has been implemented (20).  [c.120]

The capabiHties for computer-aided process design and for utilization of CAD/CAM techniques in association with design have progressed further than similar appHcations in the design of process control systems. Direct appHcation of graphic techniques to the design of process control systems has been limited to certain approaches, for example, one in which graphic display of the frequency response of feedback controUers is used as part of an interactive design method for feedback control systems (100). The CHESOPS program (101) took a similar approach to operabiHty analysis of a process. The basis for performance calculations with the CHESOPS system was a conventional process simulator, which was mn for a number of cases to simulate dynamic behavior. The graphics consisted of a series of two-dimensional plots that explored the feasible operating region for the plant. The optimization of a semibatch free-radical polymerization using interactive CAD tools (102) also used graphic display of computed results as an aid to interactive analysis.  [c.64]

The programs are functionally identical and produce die same result. Version 1 accesses A(1,1)>X (1,2),A(1,3). .., whereas version 2 accesses 77(1,1), (2,1)> (3T) Version 2 executes much faster on most computers, because it can exploit cache memory much more effectively than can the first version. Version 2 accesses the elements of 77in the same order in which they are stored in memory, or in cache. On first reference to array 77, a portion of the cache is filled with contiguous elements of 77. Whereas version 2 of the program accesses all the elements of 77 now in cache, version 1 only accesses one element before making a reference to 77(1,2), which, being from a potentially distant memory location, is unlikely to be already in cache a portion of array 77 from 77(1,2) is loaded into cache, perhaps displacing the portion near 77(1,1). Version 1 is likely to mn no faster than the speed of memory. Again, this phenomenon is characteristic of virtually all computers having cache memory and is not limited to supercomputers. Vastiy more complex examples of optimization for maximum cache utilization exist. Because supercomputers are typically much more expensive than the labor of the people who use them, these painstaking optimizations can pay big dividends.  [c.90]

See pages that mention the term Utility program : [c.334]    [c.6]    [c.576]    [c.683]    [c.184]    [c.362]    [c.645]    [c.343]    [c.432]    [c.146]   
Standard Handbook of Petroleum and Natural Gas Engineering Volume 1 (1996) -- [ c.131 ]