Workshop on Molecular Dynamics on Parallel Computers: John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999
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| Format: | Elektronisch E-Book |
| Sprache: | English |
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| Online-Zugang: | FAW01 FAW02 Volltext |
| Beschreibung: | Includes bibliographical references 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. Murat -- Advanced CBMC techniques / T.J.H. Vlugt and B. Smit -- Brownian dynamics of tethered polymers in flow / R. Rzehak ... [et al.] -- 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 ... [et al.] -- 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 ... [et al.] -- Lattice gauge theory. Molecular dynamics for lattice quantum chromodynamics / Th. Lippert -- Multi-bosonic algorithms for dynamical fermion simulations / I. Montvay 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 ... [et al.] -- Strongly charged polyelectrolyte brushes / F.S. Csajka and Ch. Seidel -- Ab initio molecular dynamics simulations of dye molecules on surfaces / M. Sugihara ... [et al.] -- 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 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 |
| Beschreibung: | 1 Online-Ressource (xi, 379 p.) |
| ISBN: | 9789810242329 9789812793768 9810242328 9812793763 |
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| 500 | |a Includes bibliographical references | ||
| 500 | |a 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. Murat -- Advanced CBMC techniques / T.J.H. Vlugt and B. Smit -- Brownian dynamics of tethered polymers in flow / R. Rzehak ... [et al.] -- 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 -- | ||
| 500 | |a - 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 ... [et al.] -- 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 -- | ||
| 500 | |a - No news since the three-body-problem? / R. Spurzem and A. Kugel -- Distributed implementation of SPH for simulations of acccretion disks / R. Speith ... [et al.] -- Lattice gauge theory. Molecular dynamics for lattice quantum chromodynamics / Th. Lippert -- Multi-bosonic algorithms for dynamical fermion simulations / I. Montvay | ||
| 500 | |a 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 -- | ||
| 500 | |a - 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 ... [et al.] -- Strongly charged polyelectrolyte brushes / F.S. Csajka and Ch. Seidel -- Ab initio molecular dynamics simulations of dye molecules on surfaces / M. Sugihara ... [et al.] -- 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 -- | ||
| 500 | |a - 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 | ||
| 500 | |a 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 | ||
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| genre | (DE-588)1071861417 Konferenzschrift gnd-content |
| genre_facet | Konferenzschrift |
| id | DE-604.BV043117160 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:17:57Z |
| institution | BVB |
| isbn | 9789810242329 9789812793768 9810242328 9812793763 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028541351 |
| oclc_num | 824698158 |
| open_access_boolean | |
| owner | DE-1046 DE-1047 |
| owner_facet | DE-1046 DE-1047 |
| physical | 1 Online-Ressource (xi, 379 p.) |
| psigel | ZDB-4-EBA ZDB-4-EBA FAW_PDA_EBA |
| publishDate | 2000 |
| publishDateSearch | 2000 |
| publishDateSort | 2000 |
| publisher | World Scientific |
| record_format | marc |
| spelling | Workshop on Molecular Dynamics on Parallel Computers <1999, John von Neumann Institute for Computing> Verfasser aut Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 edited by Rüdiger Esser ... [et al.] Singapore World Scientific c2000 1 Online-Ressource (xi, 379 p.) txt rdacontent c rdamedia cr rdacarrier Includes bibliographical references 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. Murat -- Advanced CBMC techniques / T.J.H. Vlugt and B. Smit -- Brownian dynamics of tethered polymers in flow / R. Rzehak ... [et al.] -- 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 ... [et al.] -- 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 ... [et al.] -- Lattice gauge theory. Molecular dynamics for lattice quantum chromodynamics / Th. Lippert -- Multi-bosonic algorithms for dynamical fermion simulations / I. Montvay 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 ... [et al.] -- Strongly charged polyelectrolyte brushes / F.S. Csajka and Ch. Seidel -- Ab initio molecular dynamics simulations of dye molecules on surfaces / M. Sugihara ... [et al.] -- 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 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 MOLECULAR DYNAMICS nasat PARALLEL PROCESSING (COMPUTERS) nasat COMPUTERIZED SIMULATION nasat CONFERENCES nasat Dynamique moléculaire / Simulation par ordinateur ram Ordinateurs parallèles ram Computersimulation swd Kongreß swd Molekulardynamik swd Parallelrechner swd COMPUTERS / Systems Architecture / Distributed Systems & Computing bisacsh Molecular dynamics / Computer simulation fast Parallel computers fast Molecular dynamics Computer simulation Congresses Parallel computers Congresses Molekulardynamik (DE-588)4170370-4 gnd rswk-swf Parallelrechner (DE-588)4173280-7 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf (DE-588)1071861417 Konferenzschrift gnd-content Molekulardynamik (DE-588)4170370-4 s Computersimulation (DE-588)4148259-1 s Parallelrechner (DE-588)4173280-7 s 1\p DE-604 Esser, Rüdiger Sonstige oth http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=514111 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 MOLECULAR DYNAMICS nasat PARALLEL PROCESSING (COMPUTERS) nasat COMPUTERIZED SIMULATION nasat CONFERENCES nasat Dynamique moléculaire / Simulation par ordinateur ram Ordinateurs parallèles ram Computersimulation swd Kongreß swd Molekulardynamik swd Parallelrechner swd COMPUTERS / Systems Architecture / Distributed Systems & Computing bisacsh Molecular dynamics / Computer simulation fast Parallel computers fast Molecular dynamics Computer simulation Congresses Parallel computers Congresses Molekulardynamik (DE-588)4170370-4 gnd Parallelrechner (DE-588)4173280-7 gnd Computersimulation (DE-588)4148259-1 gnd |
| subject_GND | (DE-588)4170370-4 (DE-588)4173280-7 (DE-588)4148259-1 (DE-588)1071861417 |
| title | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 |
| title_auth | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 |
| title_exact_search | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 |
| title_full | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 edited by Rüdiger Esser ... [et al.] |
| title_fullStr | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 edited by Rüdiger Esser ... [et al.] |
| title_full_unstemmed | Workshop on Molecular Dynamics on Parallel Computers John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 edited by Rüdiger Esser ... [et al.] |
| title_short | Workshop on Molecular Dynamics on Parallel Computers |
| title_sort | workshop on molecular dynamics on parallel computers john von neumann institute for computing nic research centre julich germany 8 10 february 1999 |
| title_sub | John von Neumann Institute for Computing (NIC) Research Centre, Jülich, Germany, 8-10 February 1999 |
| topic | MOLECULAR DYNAMICS nasat PARALLEL PROCESSING (COMPUTERS) nasat COMPUTERIZED SIMULATION nasat CONFERENCES nasat Dynamique moléculaire / Simulation par ordinateur ram Ordinateurs parallèles ram Computersimulation swd Kongreß swd Molekulardynamik swd Parallelrechner swd COMPUTERS / Systems Architecture / Distributed Systems & Computing bisacsh Molecular dynamics / Computer simulation fast Parallel computers fast Molecular dynamics Computer simulation Congresses Parallel computers Congresses Molekulardynamik (DE-588)4170370-4 gnd Parallelrechner (DE-588)4173280-7 gnd Computersimulation (DE-588)4148259-1 gnd |
| topic_facet | MOLECULAR DYNAMICS PARALLEL PROCESSING (COMPUTERS) COMPUTERIZED SIMULATION CONFERENCES Dynamique moléculaire / Simulation par ordinateur Ordinateurs parallèles Computersimulation Kongreß Molekulardynamik Parallelrechner COMPUTERS / Systems Architecture / Distributed Systems & Computing Molecular dynamics / Computer simulation Parallel computers Molecular dynamics Computer simulation Congresses Parallel computers Congresses Konferenzschrift |
| url | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=514111 |
| work_keys_str_mv | AT workshoponmoleculardynamicsonparallelcomputers1999johnvonneumanninstituteforcomputing workshoponmoleculardynamicsonparallelcomputersjohnvonneumanninstituteforcomputingnicresearchcentrejulichgermany810february1999 AT esserrudiger workshoponmoleculardynamicsonparallelcomputersjohnvonneumanninstituteforcomputingnicresearchcentrejulichgermany810february1999 |