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  • 1
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulations of the homogeneous nucleation of UF6 and SF6 molecules: Effects of the intramolecular vibrational relaxations on the nucleation rates (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 4492-4497 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effects of flexibility in the homogeneous nucleation processes of UF6 and SF6 molecules from vapor phase were investigated by classical molecular dynamics (MD) simulations. We performed MD simulations using a flexible-molecule model and compared the results with those obtained from a rigid-molecule model. We took into account the flexibility of molecules in MD simulations by a harmonic intramolecular potential. We found that the nucleation rate in the flexible model of the UF6 molecule was about twice as large as that in the rigid model of UF6. This acceleration in nucleation rate was attributed to the flow of the condensation heat into the intramolecular vibrations. On the other hand, the nucleation rates in rigid and flexible models of SF6 were almost the same because the flow of the condensation heat into the intramolecular vibrations in the flexible model of SF6 was negligibly small. In order to confirm the reliability of the classical intramolecular vibrational model in the present work, we estimated the intramolecular vibrational relaxation times of the flexible UF6 and the flexible SF6 molecules in the gas phase using the same MD simulation technique as used for the nucleations. The intramolecular vibrational relaxation times obtained from the MD simulations were in good agreement with those from the experimental data in cases of both UF6 and SF6 molecules. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477052
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  • 2
    Electronic Resource
    Electronic Resource
    A special-purpose computer for gravitational many-body problems (1990)
    [s.l.] : Nature Publishing Group
    Nature 345 (1990), S. 33-35 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] A processor has been constructed using a 'pipeline' architecture to simulate many-body systems with long-range forces. It has a speed equivalent to 120 megaflops, and the architecture can be readily parallelized to make teraflop machines a feasible possibility. The machine can be adapted to study ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/345033a0
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  • 3
    Electronic Resource
    Electronic Resource
    Application of a high-performance, special-purpose computer, GRAPE-2A, to molecular dynamics (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1372-1376 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The special-purpose computer GRAPE-2A accelerates the calculation of pairwise interactions in many-body systems. This computer is a back-end processor connected to a host computer through a Versa Module Europe (VME) bus. GRAPE-2A receives coordinates and other physical data for particles from the host and then calculates the pairwise interactions. The host then integrates an equation of motion by using these interactions. We did molecular dynamics simulations for two systems of liquid water: System 1 (1000 molecules), and System 2 (1728 molecules). The time spent for one step of molecular dynamics was 3.9 s (System l), and 10.2 s (System 2). The larger the molecular system, the higher the performance. The speed of GRAPE-2A did not depend on the formula describing the pairwise interaction. The cost performance was about 20 times better than that of the fastest workstations available today, and GRAPE-2A cost only $22,000. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151207
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  • 4
    Electronic Resource
    Electronic Resource
    A special-purpose computer for molecular dynamics: GRAPE-2A (1994)
    New York, NY : Wiley-Blackwell
    Proteins: Structure, Function, and Genetics 20 (1994), S. 139-148 
    Details
    ISSN: 0887-3585
    Keywords: hardware ; molecular dynamics ; simulation ; special-purpose computer ; supercomputing ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine
    Notes: Molecular dynamics simulations have been extensively used in research of proteins. Since these simulations are quite computer intensive, their acceleration is of main interest of the research. In molecular dynamics simulations, almost all computing time is consumed in calculating the forces between particles, e.g., Coulomb and van der Waals forces. We have designed and built GRAPE-2A (GRAvity PipE 2A), a special-purpose computer for use in simulations of classical many-body systems. GRAPE-2A calculates forces exerted on a particle from the other particles. GRAPE-2A can calculate force of an arbitrary functional form of a central force. The host computer, which is connected to GRAPE-2A through the VME bus, performs other calculations such as time integration. The peak speed of GRAPE-2A is 180 Mflops. We can also stimulate systems with periodic boundary conditions by the Ewald method, using GRAPE-2A and another special-purpose computer, WINE (Wave space INtegrator for the Ewald method). © 1994 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prot.340200204
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