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Workshop on Molecular Dynamics on Parallel Computers : John von Neumann Institute for Computing (NIC) Research Centre, Julich, Germany, 8-10 February 1999 /

Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel compute...

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Bibliographic Details
Corporate Authors: Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing; World Scientific Firm
Group Author: Esser, Rudiger
Published: World Scientific Pub. Co.,
Publisher Address: Singapore ; River Edge, N.J. :
Publication Dates: 2000.
Literature type: eBook
Language: English
Subjects:
Molecular dynamics > Computer simulation > Congresses
Parallel computers > Congresses
Electronic books
Online Access: http://www.worldscientific.com/worldscibooks/10.1142/4353#t=toc
Summary: Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, gra
Carrier Form: 1 online resource (xi,379pages) : illustrations
Bibliography: Includes bibliographical references.
ISBN: 9789812793768
CLC: O561-39
Contents: Algorithms and programs. On the numerical simulation of fullerene nanotubes: C100.OOO.ooo and beyond! / A. Caglar and M. Griebel -- On dynamical transitions between conformational ensembles / Ch. Schutte and F. Cordes -- Molecular dynamics algorithms for massively parallel computers / N. Attig ... [et al.] -- The molecular dynamics module of NWChem - Design and application in protein simulations / T.P. Straatsma and V. Helms -- IMD - A molecular dynamics program and applications / J. Roth -- Polymers. From microscopic to semi-macroscopic modeling of polymers / K. Kremer, O. Hahn, and M. Mura
Posters. How to mesh up ewald sums / M. Deserno, Ch. Holm, and H.J. Limbach -- Estimating relative free energies from a single ensemble: Hydration free energies / H. Schafer, W.F. van Gunsteren, and A.E. Mark -- Structure, energies, and reactions in model polycarbonates / P. Ballone, R. O. Jones, and B. Montanari -- F-shell blob model inspired by simulations of tethered polymers / D. Kienle, R. Rzehak, and W. Zimmermann -- Initial-value dependence of the growth of convection patterns in pure fluids and in binary mixtures / C. Futterer -- Computer simulation of chiral liquid crystal phases de

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