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Comparative Study of NAMD and GROMACS PowerPoint PPT Presentation
Comparative Study of NAMD and GROMACS - Comparative Study of NAMD and GROMACS. Yanbin Wu, Joonho Lee and Yi Wang. Team Project for Phy466 ... Both are widely used MD packages. ...
Comparative Study of NAMD and GROMACS. Yanbin Wu, Joonho Lee and Yi Wang. Team Project for Phy466 ... Both are widely used MD packages. ...
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Page%201%20of%2019 PowerPoint PPT Presentation
Page%201%20of%2019 - GROMACS: Erik Lindahl. GROMACS provides extremely high performance compared to all other programs. ... Own software routines to calculate the inverse square root. ...
GROMACS: Erik Lindahl. GROMACS provides extremely high performance compared to all other programs. ... Own software routines to calculate the inverse square root. ...
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Diapositiva 1 PowerPoint PPT Presentation
Diapositiva 1 - CPMD Gromacs Pc Gamess Gaussian . . others: Abinit, Amber, etc ENEA Grid / Cresco Capability for Material Science codes: Salvatore Raia | GRISU ...
CPMD Gromacs Pc Gamess Gaussian . . others: Abinit, Amber, etc ENEA Grid / Cresco Capability for Material Science codes: Salvatore Raia | GRISU ...
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Computational Chemistry Software at TACC and The GridChem Computational Chemistry Grid PowerPoint PPT Presentation
Computational Chemistry Software at TACC and The GridChem Computational Chemistry Grid - Molecular dynamics (force field includes AMBER, GROMOS, CHARMM) Coupled QM/MM dynamics ... Force field: CHARMM19, CHARMM22, CHARMM27, Amber, OPLS, Gromacs ...
Molecular dynamics (force field includes AMBER, GROMOS, CHARMM) Coupled QM/MM dynamics ... Force field: CHARMM19, CHARMM22, CHARMM27, Amber, OPLS, Gromacs ...
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Providing Scientific Software as a Service in Consideration of Service Level Agreements PowerPoint PPT Presentation
Providing Scientific Software as a Service in Consideration of Service Level Agreements - ... (2), Julia Nieh rster(3), Jens Kr ger(2), Brigitta Els sser(2), Lars Packschies(4) (1) Paderborn Center for Parallel Computing, Universit t Paderborn, Germany ...
... (2), Julia Nieh rster(3), Jens Kr ger(2), Brigitta Els sser(2), Lars Packschies(4) (1) Paderborn Center for Parallel Computing, Universit t Paderborn, Germany ...
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Rates of Peptide Folding PowerPoint PPT Presentation
Rates of Peptide Folding - Rates of Peptide Folding AP A5(A3RA)3A Ref: Lednev I. K. et al. J. Am. Chem. Soc. 1999, 121, 8074-8086. A 21 amino acid, mainly alanine, -helical peptide (AP).
Rates of Peptide Folding AP A5(A3RA)3A Ref: Lednev I. K. et al. J. Am. Chem. Soc. 1999, 121, 8074-8086. A 21 amino acid, mainly alanine, -helical peptide (AP).
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Membrane Proteins PowerPoint PPT Presentation
Membrane Proteins - Practicality of membrane protein simulations Dr Phil Biggin Dept. of Biochemistry University of Oxford phil@biop.ox.ac.uk Membrane Proteins Why?
Practicality of membrane protein simulations Dr Phil Biggin Dept. of Biochemistry University of Oxford phil@biop.ox.ac.uk Membrane Proteins Why?
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Proprietary or Commodity? Interconnect Performance in Large-scale Supercomputers PowerPoint PPT Presentation
Proprietary or Commodity? Interconnect Performance in Large-scale Supercomputers - Proprietary or Commodity? Interconnect Performance in Large-scale Supercomputers Author: Olli-Pekka Lehto Supervisor: Prof. Jorma Virtamo Instructor: D.Sc. (Tech ...
Proprietary or Commodity? Interconnect Performance in Large-scale Supercomputers Author: Olli-Pekka Lehto Supervisor: Prof. Jorma Virtamo Instructor: D.Sc. (Tech ...
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Ewald Summation PowerPoint PPT Presentation
Ewald Summation - add in some terms to make this happen. Solve and write for efficient summation ... A Numerical Example. The total electrostatic potential is pairwise-additive ...
add in some terms to make this happen. Solve and write for efficient summation ... A Numerical Example. The total electrostatic potential is pairwise-additive ...
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Bioinformatics and molecular modelling studies of membrane proteins PowerPoint PPT Presentation
Bioinformatics and molecular modelling studies of membrane proteins - Bioinformatics and molecular modelling studies of membrane proteins Shiva Amiri Professor Mark S.P. Sansom June 1, 2004
Bioinformatics and molecular modelling studies of membrane proteins Shiva Amiri Professor Mark S.P. Sansom June 1, 2004
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The Performance Analysis of Molecular dynamics RAD GTPase with AMBER application on Cluster computing environtment. PowerPoint PPT Presentation
The Performance Analysis of Molecular dynamics RAD GTPase with AMBER application on Cluster computing environtment. - The Performance Analysis of Molecular dynamics RAD GTPase with AMBER application on Cluster computing environtment. Heru Suhartanto, Arry Yanuar,
The Performance Analysis of Molecular dynamics RAD GTPase with AMBER application on Cluster computing environtment. Heru Suhartanto, Arry Yanuar,
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Simulating Protein Folding PowerPoint PPT Presentation
Simulating Protein Folding - Simulating Protein Folding - Some Ideas Christian Hedegaard Jensen Dmitry Nerukh Outline Introduction Transition Matrix Wang-Landau Outline Introduction Transition ...
Simulating Protein Folding - Some Ideas Christian Hedegaard Jensen Dmitry Nerukh Outline Introduction Transition Matrix Wang-Landau Outline Introduction Transition ...
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Overview of Cluster Hardware and Software PowerPoint PPT Presentation
Overview of Cluster Hardware and Software - Hardware Configuration. 1 master node 64 compute nodes ... Hardware Configuration. Compute Nodes. Dell PE2650, P4-Xeon 2.8GHz x 2. 2GB RAM, 36GB U160 SCSI HD ...
Hardware Configuration. 1 master node 64 compute nodes ... Hardware Configuration. Compute Nodes. Dell PE2650, P4-Xeon 2.8GHz x 2. 2GB RAM, 36GB U160 SCSI HD ...
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Temperature%20and%20pressure%20coupling PowerPoint PPT Presentation
Temperature%20and%20pressure%20coupling - Temperature and pressure coupling MD workshops 26-10-2004 Why control the temperature and pressure? isothermal and isobaric simulations (NPT) are most relevant to ...
Temperature and pressure coupling MD workshops 26-10-2004 Why control the temperature and pressure? isothermal and isobaric simulations (NPT) are most relevant to ...
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AP A5(A3RA)3A PowerPoint PPT Presentation
AP A5(A3RA)3A - The folding/unfolding activating barriers based on an nanosecond UV resonance Raman study. ... 8 kcal/mol activation barrier; reciprocal rate constant ~240 60 ...
The folding/unfolding activating barriers based on an nanosecond UV resonance Raman study. ... 8 kcal/mol activation barrier; reciprocal rate constant ~240 60 ...
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Turning science problems into HTC jobs Tuesday, Dec 7th 4pm PowerPoint PPT Presentation
Turning science problems into HTC jobs Tuesday, Dec 7th 4pm - Turning science problems into HTC jobs Tuesday, Dec 7th 4pm Zach Miller Condor Team University of Wisconsin-Madison
Turning science problems into HTC jobs Tuesday, Dec 7th 4pm Zach Miller Condor Team University of Wisconsin-Madison
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HPC R PowerPoint PPT Presentation
HPC R -
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Development of Integrated Environment for Computational Chemistry and Molecular Modeling PowerPoint PPT Presentation
Development of Integrated Environment for Computational Chemistry and Molecular Modeling - Development of Integrated Environment for Computational Chemistry and ... More than 1000 downloads since mid-April from 50 countries. JMolEditor on the Web ...
Development of Integrated Environment for Computational Chemistry and ... More than 1000 downloads since mid-April from 50 countries. JMolEditor on the Web ...
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Bioinformatics: Practical Application of Simulation and Data Mining Protein Folding III PowerPoint PPT Presentation
Bioinformatics: Practical Application of Simulation and Data Mining Protein Folding III - Title (Simple) Physical Models of Protein Folding Last modified by: Corey O'Hern Document presentation format: On-screen Show Other titles: Gill Sans ...
Title (Simple) Physical Models of Protein Folding Last modified by: Corey O'Hern Document presentation format: On-screen Show Other titles: Gill Sans ...
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Molecular Dynamics of AChBP: Water in the Binding Pocket PowerPoint PPT Presentation
Molecular Dynamics of AChBP: Water in the Binding Pocket - Title: Molecular Dynamics of AChBP: Water in the Binding Pocket Author: shiva Last modified by: shiva Created Date: 1/9/2006 5:27:33 PM Document presentation format
Title: Molecular Dynamics of AChBP: Water in the Binding Pocket Author: shiva Last modified by: shiva Created Date: 1/9/2006 5:27:33 PM Document presentation format
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PowerPoint-presentatie PowerPoint PPT Presentation
PowerPoint-presentatie - Non-catalytic signaling proteins (protein-protein recognition) ... (Univ. of Calgary) - E. Paci and M. Vendruscolo. European TMR - 'Protein (mis)folding' ...
Non-catalytic signaling proteins (protein-protein recognition) ... (Univ. of Calgary) - E. Paci and M. Vendruscolo. European TMR - 'Protein (mis)folding' ...
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Ohio Bioinformatics Consortium Research Infrastructure PowerPoint PPT Presentation
Ohio Bioinformatics Consortium Research Infrastructure - Ohio Bioinformatics Consortium Research Infrastructure Ashok Krishnamurthy Ohio Supercomputer Center Michael Raymer Wright State University Zhong Hui Duan University ...
Ohio Bioinformatics Consortium Research Infrastructure Ashok Krishnamurthy Ohio Supercomputer Center Michael Raymer Wright State University Zhong Hui Duan University ...
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q-exponential distribution PowerPoint PPT Presentation
q-exponential distribution - UNIVERSIDAD NACIONAL DE LA PAMPA Facultad de Ciencias Exactas y Naturales q-exponential distribution in time correlation function of water hydrogen bonds
UNIVERSIDAD NACIONAL DE LA PAMPA Facultad de Ciencias Exactas y Naturales q-exponential distribution in time correlation function of water hydrogen bonds
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Etude%20de%20Fluoroaluminates%20par%20RMN%2019F%20et%2027Al PowerPoint PPT Presentation
Etude%20de%20Fluoroaluminates%20par%20RMN%2019F%20et%2027Al - Configurations possibles du site actif de l'endothiapepsine naturelle ... mod le ONIOM (2 niveaux) Site actif: chimie quantique et Autres: m canique ...
Configurations possibles du site actif de l'endothiapepsine naturelle ... mod le ONIOM (2 niveaux) Site actif: chimie quantique et Autres: m canique ...
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Clusters of Computational Accelerators PowerPoint PPT Presentation
Clusters of Computational Accelerators - New application areas for accelerator architectures ... to provide the concurrency and parallel slack needed at every level of PMH ...
New application areas for accelerator architectures ... to provide the concurrency and parallel slack needed at every level of PMH ...
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Behaviour of velocities in protein folding events PowerPoint PPT Presentation
Behaviour of velocities in protein folding events - Behaviour of velocities. in. protein folding events. Aldo Rampioni, University of Groningen ... Questions that we want to address: ...
Behaviour of velocities. in. protein folding events. Aldo Rampioni, University of Groningen ... Questions that we want to address: ...
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Bioinformatics: Practical Application of Simulation and Data Mining Markov Modeling II PowerPoint PPT Presentation
Bioinformatics: Practical Application of Simulation and Data Mining Markov Modeling II - Markov Modeling II Prof. Corey O Hern Department of Mechanical Engineering Department of Physics Yale University * Bioinformatics: Practical Application of ...
Markov Modeling II Prof. Corey O Hern Department of Mechanical Engineering Department of Physics Yale University * Bioinformatics: Practical Application of ...
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Assessing the Nature of Lipid Raft Membranes PowerPoint PPT Presentation
Assessing the Nature of Lipid Raft Membranes - Assessing the Nature of Lipid Raft Membranes. Perttu Niemel . Laboratory of Physics and Helsinki Institute of Physics, Helsinki University of Technology ...
Assessing the Nature of Lipid Raft Membranes. Perttu Niemel . Laboratory of Physics and Helsinki Institute of Physics, Helsinki University of Technology ...
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IIT CS570 Graduate Advenced Computer Architecture PowerPoint PPT Presentation
IIT CS570 Graduate Advenced Computer Architecture - Title: IIT CS570 Graduate Advenced Computer Architecture Author: David Last modified by: sun Created Date: 2/8/2005 3:17:21 AM Document presentation format
Title: IIT CS570 Graduate Advenced Computer Architecture Author: David Last modified by: sun Created Date: 2/8/2005 3:17:21 AM Document presentation format
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The Role of LongRange Forces in Porin Channel Conduction PowerPoint PPT Presentation
The Role of LongRange Forces in Porin Channel Conduction - The Role of Long-Range Forces in Porin Channel Conduction. S. Aboud ... Worcester Polytechnic Institute, Worcester MA 01760. D. Marreiro, M. Saraniti ...
The Role of Long-Range Forces in Porin Channel Conduction. S. Aboud ... Worcester Polytechnic Institute, Worcester MA 01760. D. Marreiro, M. Saraniti ...
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Data Parallel Computing on Graphics Hardware PowerPoint PPT Presentation
Data Parallel Computing on Graphics Hardware - MULR R0, R0, R0: 20 GFLOPS. Equivalent to a 10 GHz P4 ... Temporary registers are zeroed. No static variables. No Read-Modify-Write textures ...
MULR R0, R0, R0: 20 GFLOPS. Equivalent to a 10 GHz P4 ... Temporary registers are zeroed. No static variables. No Read-Modify-Write textures ...
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Getting Connected with Campus Computing PowerPoint PPT Presentation
Getting Connected with Campus Computing - Download FREE Symantec anti-virus software from the IT Helpdesk. www.olemiss.edu/online/av ... Free hands-on workshops & help sessions in Weir 107 ...
Download FREE Symantec anti-virus software from the IT Helpdesk. www.olemiss.edu/online/av ... Free hands-on workshops & help sessions in Weir 107 ...
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Krishna Madhavan, Education Technology Director PowerPoint PPT Presentation
Krishna Madhavan, Education Technology Director - Krishna Madhavan, Education Technology Director
Krishna Madhavan, Education Technology Director
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Valeri Barsegov PowerPoint PPT Presentation
Valeri Barsegov - single molecule spectroscopy of protein unfolding: biological relevance; pulling ... Bensimon, V. Croquette, ibid, 13, 266 (2003); S. Weiss, Science, 283, 1676 (1999) ...
single molecule spectroscopy of protein unfolding: biological relevance; pulling ... Bensimon, V. Croquette, ibid, 13, 266 (2003); S. Weiss, Science, 283, 1676 (1999) ...
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Stanford Streaming Supercomputer (SSS) Winter Quarter 2002-2003 Wrapup Meeting PowerPoint PPT Presentation
Stanford Streaming Supercomputer (SSS) Winter Quarter 2002-2003 Wrapup Meeting - First year goal was met: demonstrated feasibility on single node. Feedback from ... They listened politely, but little traction. Need more convincing evidence ...
First year goal was met: demonstrated feasibility on single node. Feedback from ... They listened politely, but little traction. Need more convincing evidence ...
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Courses schedule PowerPoint PPT Presentation
Courses schedule - Equilibrate constraint DNA-adducts with implicit solvent. ... State-of-the-art Poisson-Boltzmann electrostatics methods will be used to ...
Equilibrate constraint DNA-adducts with implicit solvent. ... State-of-the-art Poisson-Boltzmann electrostatics methods will be used to ...
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Stanford Streaming Supercomputer (SSS) Fall Quarter 2002 Wrapup Meeting PowerPoint PPT Presentation
Stanford Streaming Supercomputer (SSS) Fall Quarter 2002 Wrapup Meeting - Feedback from site visit team was very positive ... Look at Sierra, purple benchmarks: ppm, sweep3D. December 10, 2002. Application Win 02 Goals ...
Feedback from site visit team was very positive ... Look at Sierra, purple benchmarks: ppm, sweep3D. December 10, 2002. Application Win 02 Goals ...
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Combined QMMM Studies of the NO3 anion PowerPoint PPT Presentation
Combined QMMM Studies of the NO3 anion - Changes in resonance structures / pi system are quantum-mechanical! ... Indicates cosmo/chao/ -tropic properties of ion. Mean residence time of solvation water ...
Changes in resonance structures / pi system are quantum-mechanical! ... Indicates cosmo/chao/ -tropic properties of ion. Mean residence time of solvation water ...
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AP A5A3RA3A PowerPoint PPT Presentation
AP A5A3RA3A - A 21 amino acid, mainly alanine, a-helical peptide (AP) ... Laser-induced T-jumps to rapidly perturb the helix/coil equilibrium from a ...
A 21 amino acid, mainly alanine, a-helical peptide (AP) ... Laser-induced T-jumps to rapidly perturb the helix/coil equilibrium from a ...
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Introduction for Users PowerPoint PPT Presentation
Introduction for Users - Help contacting the certification authority that signs a valid certificate (EUGRIDPMA) ... Runs the Virtual Organization Management Services (VOMS) ...
Help contacting the certification authority that signs a valid certificate (EUGRIDPMA) ... Runs the Virtual Organization Management Services (VOMS) ...
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Praca na klastrach i komupterach w centrach obliczeniowych PowerPoint PPT Presentation
Praca na klastrach i komupterach w centrach obliczeniowych - Title: Slajd 1 Author: Jozef Adam Liwo Last modified by: Jozef Adam Liwo Created Date: 11/6/2006 3:33:15 PM Document presentation format: Pokaz na ekranie
Title: Slajd 1 Author: Jozef Adam Liwo Last modified by: Jozef Adam Liwo Created Date: 11/6/2006 3:33:15 PM Document presentation format: Pokaz na ekranie
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do proteins fold PowerPoint PPT Presentation
do proteins fold - Have amino acid sequences that combined with the dynamics of their motion in ... E. Torda, T. Huber, P. Kruger, W. F. van Gunsteren, The GROMOS Biomolecular ...
Have amino acid sequences that combined with the dynamics of their motion in ... E. Torda, T. Huber, P. Kruger, W. F. van Gunsteren, The GROMOS Biomolecular ...
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Abstract PowerPoint PPT Presentation
Abstract - Department of Biochemistry, University of Cambridge, Cambridge, CB2 1GA ... Voronoi tessellation has proved to be a useful tool in protein structure analysis. ...
Department of Biochemistry, University of Cambridge, Cambridge, CB2 1GA ... Voronoi tessellation has proved to be a useful tool in protein structure analysis. ...
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A Next Generation UltraHigh Performance Scalable Processing Architecture for Embedded Signal and Ima PowerPoint PPT Presentation
A Next Generation UltraHigh Performance Scalable Processing Architecture for Embedded Signal and Ima - 6U VME Motherboard. PCIx. Advance Card Architecture. FPGA. CSX600 ... 6U VME Motherboard 1 TFLOPS. 64-bit FP. Desktop Processor. Scalable Processing Platform ...
6U VME Motherboard. PCIx. Advance Card Architecture. FPGA. CSX600 ... 6U VME Motherboard 1 TFLOPS. 64-bit FP. Desktop Processor. Scalable Processing Platform ...
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Cluster Workshop PowerPoint PPT Presentation
Cluster Workshop - Title: Introduction to Parallelism Author: Project Assistant Last modified by: Morris Law Created Date: 7/27/2006 7:13:04 AM Document presentation format
Title: Introduction to Parallelism Author: Project Assistant Last modified by: Morris Law Created Date: 7/27/2006 7:13:04 AM Document presentation format
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Kickstart%20Tutorial/Seminar%20on%20using%20the%2064-nodes%20P4-Xeon%20Cluster%20in%20Science%20Faculty PowerPoint PPT Presentation
Kickstart%20Tutorial/Seminar%20on%20using%20the%2064-nodes%20P4-Xeon%20Cluster%20in%20Science%20Faculty - Kickstart Tutorial/Seminar on using the 64-nodes P4-Xeon Cluster in Science Faculty ... a kickstart tutorial to potential cluster users in Science Faculty, HKBU ...
Kickstart Tutorial/Seminar on using the 64-nodes P4-Xeon Cluster in Science Faculty ... a kickstart tutorial to potential cluster users in Science Faculty, HKBU ...
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Irish Centre for High-End PowerPoint PPT Presentation
Irish Centre for High-End - Engineering software CFX, Abaqus, Marc, Patran Computational chemistry / materials sciences / life sciences Amber, (MPI-)BLAST, Charmm, CPMD, Crystal, DLPoly ...
Engineering software CFX, Abaqus, Marc, Patran Computational chemistry / materials sciences / life sciences Amber, (MPI-)BLAST, Charmm, CPMD, Crystal, DLPoly ...
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What is MCSR PowerPoint PPT Presentation
What is MCSR - Why Does Mississippi Need Supercomputers? What Kinds of Research? What Kinds of Instruction? ... Threads coordinate/communicate results via shared memory variables ...
Why Does Mississippi Need Supercomputers? What Kinds of Research? What Kinds of Instruction? ... Threads coordinate/communicate results via shared memory variables ...
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Brook for GPUs PowerPoint PPT Presentation
Brook for GPUs - hide memory latency. arithmetic intensity. compute-to-bandwidth ratio ... hide rendering passes. virtualize resources. December 10th, 2003. 10. Brook for gpus ...
hide memory latency. arithmetic intensity. compute-to-bandwidth ratio ... hide rendering passes. virtualize resources. December 10th, 2003. 10. Brook for gpus ...
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Massively Distributed Computing and An NRPGM Project on Protein Structure and Function PowerPoint PPT Presentation
Massively Distributed Computing and An NRPGM Project on Protein Structure and Function - String of amino acid with 3D structure. Homology and Topology. Importance ... Slow modes associated with dihedral angles. Of the order of 0.1 ns ...
String of amino acid with 3D structure. Homology and Topology. Importance ... Slow modes associated with dihedral angles. Of the order of 0.1 ns ...
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NMR Steered Sampling Conformation Sampling via MC Rotation of Dihedrals Selected from NMR Experiment PowerPoint PPT Presentation
NMR Steered Sampling Conformation Sampling via MC Rotation of Dihedrals Selected from NMR Experiment - Perform steered sampling to rapidly identify clusters. Base docking ensemble on these experimentally supported clusters. Our Contribution ...
Perform steered sampling to rapidly identify clusters. Base docking ensemble on these experimentally supported clusters. Our Contribution ...
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Carlos E. CrespoHernndez PowerPoint PPT Presentation
Carlos E. CrespoHernndez - Prof. Bern Kohler and Group Members. National Institute of Health (R01-GM64563) ... Crespo-Hern ndez, C.E.; Cohen, B.; Kohler, B. Nature 2005, 436, 1141. ...
Prof. Bern Kohler and Group Members. National Institute of Health (R01-GM64563) ... Crespo-Hern ndez, C.E.; Cohen, B.; Kohler, B. Nature 2005, 436, 1141. ...
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The Application Hosting Environment PowerPoint PPT Presentation
The Application Hosting Environment - GUI client implements application launching as a wizard. 16. Client Extensibility ... 101 - 199. Monomer A. 1 - 99. Flaps. Leucine - 90, 190. Glycine - 48, 148 ...
GUI client implements application launching as a wizard. 16. Client Extensibility ... 101 - 199. Monomer A. 1 - 99. Flaps. Leucine - 90, 190. Glycine - 48, 148 ...
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SPEC 2006 PowerPoint PPT Presentation
SPEC 2006 - SPEC 2006 CSE 820 Q1. What is SPEC? SPEC is the Standard Performance Evaluation Corporation. SPEC is a non-profit organization whose members include computer hardware ...
SPEC 2006 CSE 820 Q1. What is SPEC? SPEC is the Standard Performance Evaluation Corporation. SPEC is a non-profit organization whose members include computer hardware ...
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NAMD: Biomolecular Simulation on Thousands of Processors PowerPoint PPT Presentation
NAMD: Biomolecular Simulation on Thousands of Processors - NAMD: Biomolecular Simulation on Thousands of Processors James C. Phillips Gengbin Zheng Sameer Kumar Laxmikant Kale http://charm.cs.uiuc.edu Parallel Programming ...
NAMD: Biomolecular Simulation on Thousands of Processors James C. Phillips Gengbin Zheng Sameer Kumar Laxmikant Kale http://charm.cs.uiuc.edu Parallel Programming ...
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