Interactive computing

The corrosion inspection and wall thickness measurement of pipes was performed in the classical way both on film and on the monitor using simple software measuring tools. Additionally algorithms were developed for an interactive, computer supported evaluation. 

Figure Al.5.2 shows i and Tor the Fte-Fle interaction computed from accurate monomer wavefiinctions...

Esselink, K. A comparison of algorithms for long-range interactions. Comput. Phys. Comm. 87 (1995) 375-395. 

D. E. Smith and A. D. J. Haymet. Free energy, entropy and internal energy of hydrophobic interactions computer simulations. J. Chem. P/iys., 98 6445-6454,... 

Lastly, Table 6 describes the assignment of rows to processors for some typical cases, and the load in each case (indicating the number of force interactions computed by each processors in the corresponding case). These are based on equations in Section 3. Several important points can be noted from the results shown in the table. Firstly, it can be observed that in the 4 processor case, processor P3 computes half the maximum number of rows in the force matrix which leads to a load balanced assignment. This would not be the case if processors were assigned equal number of rows. Moreover, when the number of processors is increased from 4 to 16, the load on each processor reduces by a factor of 4, but is still equal on every processor. 

New ways to represent structure data became available through molecular modeling by computer-based methods. The birth of interactive computer representation of molecular graphics was in the 196Ds. The first dynamic molecular pictures of small molecules were generated in 1964 by Lcvinthal in the Mathematics and Computation (MAC) project at the Electronic Systems Laboratoiy of the Massachusetts... 

Arestraint (not to be confused with a Model Builder constraint) is a user-specified one-atom tether, two-atom stretch, three-atom bend, or four-atom torsional interaction to add to the list of molecular mechanics interactions computed for a molecule. These added interactions are treated no differently from any other stretch, bend, or torsion, except that they employ a quadratic functional form. They replace no interaction, only add to the computed interactions. 

TL Tembe, JA McCammon. Ligand-receptor interactions. Comput Chem 8 281-283, 1984. 

V Provide an interactive computer system to prepare input data for plotting ajui analv/m j the fault trees. 

Safety Monitor is an interactive computer program (Stamm, 1996) that performs real-time assessments of configuration-specific plant accident risk. Originally used at Southern California Edison s San Onofre station in 1994, further development was sponsored by three nuclear utilities and EPRI, to include shutdown operation and expanded user features. It will be enhanced to calculate large early release frequency (a Level 2 risk). 

Voice mail can be extremely helpful in facilitating information transfer, especially for informal exchanges among dispersed teams. On a larger scale, interactive computer programs such as Lotus Notes enable teammates in multiple locations to work simultaneously on a single assignment. 

Write an interactive computer program for solving the above questions. 

Corey EJ, Wipke WT, Cramer RD HI, Howe WJ. Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics. J Am Chem Soc 1972 94 421-30. 

Feldmann, RJ, Bing DH, Furie BC, Furie B. Interactive computer surface graphics approach to study of the active site of bovine trypsin. Proc Natl Acad Sci USA 1978 75 5409-12. 

Jones TA. Diffraction methods for biological macromolecules. Interactive computer graphics FRODO. Methods Enzymol 1985 115 157-71. 

The BLOCK DATA subroutine provides information needed for the optimization to labeled COMMON. This includes the number of variables (NV) to be optimized, their initial values (X), their maximum values (XMAX), their minimum values (XMIN), initial increments to use in varying X values (DELTAX) and an indication of how accurate the optimized variables should be (DEIMIN). The parameters NTRACE and MATRIX are output options available from STEPIT. Once STEPIT has been modified for use with CSMP, it can be used without further modification. All information required for an optimization problem is provided by means of the BLOCK DATA subroutine. Although we find this approach satisfactory for batch calculations, individuals with an interactive computer system may wish to modify STEPIT so that this information can be introduced more conveniently. 

From experimental SAXS data of isotropic materials Q is determined by means of Eq. (7.25) (cf. p. 91). An interactive computer program (e.g., TOPAS) is very helpful, because several manual steps are involved. 

Tembe, B. L. McCammon, J. A., Ligand-receptor interactions, Comput. Chem. 1984, 8, 281-283... 

Klepeis, J. L. I. P. Andronlakis M. G. Ierapetritou, et al. Predicting Solvated Peptide Configuration via Global Minimization of Energetic Atom-to-Atom Interactions. Comput Chem Eng 22 765-788 (1998). 

Figure 1. Comparison of ST2 water-surface interactions computed from Equations 7 or 8 using parameters for the Lennard-Jones 9-3 potential in Table II and the delocalized charge magnitude for smectite and mica surfaces in Table III.

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. 

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