Graphics display dynamics

Einally, we draw attention to several review articles in this area. In 1986 Lowdin 23 considered various aspects of the historical development of computational QC in view of the development of both conventional supercomputers and large-scale parallel computers. More recently, Weineri24 presented a discussion on the programming of parallel computers and their use in molecular dynamics simulations, free energy perturbation, and large scale ab initio calculations, as well as the use of very elaborate graphical display programs in chemistry research. We also note a review on the use of parallel processors in... 

Froeschle, C. (1970,a). Numerical study of dynamical system with three degrees of freedom. I graphical displays of four dimensional sections. Astron. Astrophys., 4 115. 

Figure 12-3 A graphical display of the meaning of the symbols used in the fluid dynamic analysis of a single-pass sieve tray with crossflow.

The mid-range workstations offer 10 to 15 MIPS performance, with numeric processing at 1 to 2 MFLOPS, drawing rates of 200,000 to 400,0(X) v/s and 20,000 p/s. Their higher performance arises from so-call RISC architecture (Reduced Instruction Set CPU), which allow the computer to perform fewer tasks per CPU instruction. They also utilize faster, proprietary graphics display processors and larger display memory, which allows more colors and multiple windows. These units cost between 30,000 and 70,000, and they probably make up the bulk of recent CAMD woikstation purchases. They are suitable for solid model display and manipulation of small molecules, and wireframe and dot-surface display of macromolecules. Molecular mechanics and dynamics calcinations on small molecules and ensembles can be run in batch mode on these machines, and the results can be displayed and manipulated interactively. 

Selected parameters from the dynamic two-conformer structure model refinement of F2PN3. The dynamical range of the N3 group in the anti conformer is graphically displayed by a superposition of all pseudo-conformers. Adapted with permission from [15], Copyright 2011 John Wiley Sons. 

G. Ravishanker and D. L. Beveridge, Molecular Dynamics Toolchest Version 2.0 Analysis and Graphical Display of Computer Simulation Results on Proteins and Nucleic Acids, Wesleyan University, Middletown, CT, 1995. 

TJ Oldfield. SQUID A program for the analysis and display of data from crystallography and molecular dynamics. J Mol Graphics 10 247-252, 1992. 

In the last few years, computer graphics with colour display are being more commonly used not only to visualize complex structures better, but also to examine unusual structural features, defects and transformations as well as reactions. In Fig. 1.45, we show the presence of a Nal" cluster within the sodalite cage of zeolite Y as depicted by computer graphics the cluster fits well within the cavity bounded by the van der Waals surface (net) of the framework atoms. The immense power of computer graphics has been exploited widely in recent years. Structural transitions in solids and sorbate dynamics in zeolites are typical areas where computer simulation and graphics have been used (Ramdas et al., 1984 Rao et al., 1992). 

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