| Description |
1 online resource (xi, 379 pages) : illustrations |
| 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 [and others] -- 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. Murat -- Advanced CBMC techniques / T.J.H. Vlugt and B. Smit -- Brownian dynamics of tethered polymers in flow / R. Rzehak [and others] -- Biochemistry. Algorithms for the simulation of biological membranes / U. Essmann -- EGO -- An efficient molecular dynamics program and its application to protein dynamics simulations / M. Eichinger, H. Heller, and H. Grubmuller -- Solid state physics. Ageing and slow dynamics in model glasses / U. Mussel and H. Rieger -- A parallelized ab initio molecular dynamics code for the investigation of atomistic growth processes / R. Berger [and others] -- Parallel object oriented MD simulation program for long time simulations of metallic glasses and undercooled liquids / B. Boddeker and H. Teichler -- Parallelization of a tight-binding molecular dynamics code by using the HPF environment / M. Celino, V. Rosato, and B. Di Martino -- Granular materials. Simulations of granular media / H.J. Herrmann and M. Muller -- Molecular dynamics simulation of a charged granular medium / T. Scheffler and D.E. Wolf -- Shared memory paralleization for molecular dynamics simulations of non-spherical granular materials / A. Schinner and K. Kassner -- Astrophysics. N-body calculations of cluster growth in photo-planetary discs / S. Kempf, S. Pfalzner, and Th. Henning -- Towards the million body problem on the computer -- No news since the three-body-problem? / R. Spurzem and A. Kugel -- Distributed implementation of SPH for simulations of acccretion disks / R. Speith [and others] -- Lattice gauge theory. Molecular dynamics for lattice quantum chromodynamics / Th. Lippert -- Multi-bosonic algorithms for dynamical fermion simulations / I. Montvay |
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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 determination of the self-diffusion coefficient tensor of cholesteric liquid crystals / G. Schobel and R. Memmer -- Anisotropic motion of cholesterol in fluid phospholipid bilayers: A comparison of neutron experiments and MD simulations / H. Heller, Ch. Gliss, and Th. Bayerl -- Molecular dynamics simulation of melittin at the POPC membrane/water interface / J.-H. Lin and A. Baumgartner -- A combined Monte Carlo/molecular dynamics simulation of a hypothetical melittin pore / J.-H. Lin and A. Baumgartner -- Self-assembling amphiphilic systems: A Monte Carlo study / P.K. Maiti, D. Chowdhury, and K. Kremer -- Reversible peptide folding in DMSO by molecular dynamics simulation / R. Burgi [and others] -- Strongly charged polyelectrolyte brushes / F.S. Csajka and Ch. Seidel -- Ab initio molecular dynamics simulations of dye molecules on surfaces / M. Sugihara [and others] -- Diffusion mechanisms in under-cooled binary melts of CU33Zr67 / M. Kluge, C. Gaukel, and H.R. Schober -- Phase space diffusion of dense systems / B.M. Schulz, St. Trimper, and M. Schulz -- Path integral molecular dynamics simulations of high pressure hydrogen / S. Biermann, D. Hohl, and D. Marx -- Wave packet molecular dynamics simulations of hydrogen at very high densities / M. Knaup, P.-G. Reinhard, and Ch. Toepffer -- Ab initio density functional molecular dynamics with gaussian basis: Investigation of structural and dynamical properties of small metallic clusters / D. Reichardt, V. Bonacic-Koutecky, and P. Fantucci -- Angular momentum transport in clusters of stars / Ch. M. Boily and R. Spurzem -- Parallel gaseous models of globular clusters with stellar evolution / St. Deiters and R. Spurzem -- Applications of a parallel hybrid N-body SCF code / M. Hemsendorf -- Hierarchical treecodes: Periodic systems example: Simulation of inverse-Bremsstrahlung absorption in strongly-coupled, nonlinearly driven laser-plasmas / S. Pfalzner and P. Gibbon -- Hierarchical treecodes: Smoothed particle hydrodynamics example: Dynamics of accretion disks including self-gravity / S. Pfalzner and R. Speith |
| 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, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems |
| Bibliography |
Includes bibliographical references |
| Notes |
Print version record |
| Subject |
Molecular dynamics -- Computer simulation -- Congresses
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Parallel computers -- Congresses
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COMPUTERS -- Systems Architecture -- Distributed Systems & Computing.
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Molecular dynamics -- Computer simulation
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Parallel computers
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Computersimulation
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Kongress
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Molekulardynamik
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Parallelrechner
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MOLECULAR DYNAMICS.
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PARALLEL PROCESSING (COMPUTERS)
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COMPUTERIZED SIMULATION.
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CONFERENCES.
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Dynamique moléculaire -- Simulation par ordinateur.
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Ordinateurs parallèles.
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Kongre€.
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| Genre/Form |
Conference papers and proceedings
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Jülich (1999).
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| Form |
Electronic book
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| Author |
Esser, Rüdiger
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| ISBN |
9789812793768 |
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9812793763 |
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