'Qm mm' diaporamas de présentation

Petascale Programming with Virtual Processors: Charm++, AMPI, and domain-specific frameworks

Petascale Programming with Virtual Processors: Charm++, AMPI, and domain-specific frameworks. Laxmikant Kale http://charm.cs.uiuc.edu Parallel Programming Laboratory Dept. of Computer Science University of Illinois at Urbana Champaign.

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Computational Chemistry at Daresbury Laboratory

Computational Chemistry at Daresbury Laboratory. Quantum Chemistry Group Martyn. F. Guest, Paul. Sherwood and Huub J.J. van Dam http://www.dl.ac.uk/CFS http://www.cse.clrc.ac.uk/Activity/QUASI Molecular Simulation Group Bill Smith, Maurice Leslie and C.W. Yong

779 views • 59 slides

Workshop Session

Workshop Session. Workshop Preparation. ChemShell overview Introduction to Tcl Script basics Modules overview creating Input data objects dl_poly gamess QM/MM Methods hybrid QM/MM models available Input examples ChemShell GUI. ChemShell. A Tcl interpreter for Computational Chemistry

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QM/MM Modelling Lecture 1 Concepts and Theory

QM/MM Modelling Lecture 1 Concepts and Theory. Overview. Rationale Notation inner, outer boundary, link etc Historical overview Energy expression Additive vs Subtractive QM/MM Coupling Mechanical, electrostatic, polarised Link Atom treatments Choice of QM and MM models

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Next-generation DFT-based quantum models for simulations of biocatalysis

Next-generation DFT-based quantum models for simulations of biocatalysis. Darrin M. York U niversity of M innesota Minneapolis, Minnesota USA. http:// theory.chem.umn.edu. Outline. AM1/d-PhoT model for RNA catalysis

595 views • 44 slides

QM/MM study of Far-red Fluorescent Protein HcRed

QM/MM study of Far-red Fluorescent Protein HcRed. Qiao Sun CCMS, AIBN The University of Queensland. Fluorescent proteins Continually produced within living cells and subject to cellular targeting, partitioning, and turnover processes as with all other proteins.

498 views • 34 slides

Evolution of Computational Approaches in NWChem

Evolution of Computational Approaches in NWChem. Eric J. Bylaska , W. De Jong, K. Kowalski, N. Govind, M. Valiev, and D. Wang High Performance Software Development Molecular Science Computing Facility. Outline. Overview of the capabilities of NWChem

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Evolution of Computational Approaches in NWChem

Evolution of Computational Approaches in NWChem. Eric J. Bylaska , W. De Jong, K. Kowalski, N. Govind, M. Valiev, and D. Wang High Performance Software Development Molecular Science Computing Facility. Outline. Overview of the capabilities of NWChem

587 views • 33 slides

SCCDFTB as a bridge between MM and high-level QM.

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QM/MM Modelling Lecture 3 Some Application Examples Workshop Example cases for this afternoon

QM/MM Modelling Lecture 3 Some Application Examples Workshop Example cases for this afternoon. Quantum Simulation in Industry. Overview Objectives Extend QM/MM Codes and port to HPC architectures Incorporate QM/MM molecular dynamics for chemical reactions

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Beyond Teraflops toward Petaflops Computational Chemistry: Challenges and Opportunities

Beyond Teraflops toward Petaflops Computational Chemistry: Challenges and Opportunities. Martyn F. Guest and Paul Sherwood CCLRC Daresbury Laboratory m.f.guest@daresbury.ac.uk. Outline. From Gigaflops to Teraflops - Computational Chemistry Today Migration from replicated to distributed data

339 views • 24 slides

Proton pumping in bacteriorhodopsin with QM/MM SCC-DFTB

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Advanced User Support Project Overview Adrian E. Roitberg University of Florida July 2nd 2009

Advanced User Support Project Overview Adrian E. Roitberg University of Florida July 2nd 2009. By Ross C. Walker. Project Overview Improvements to the AMBER MD Code. Project composed of 3 distinct sections: QM/MM performance, accuracy and feature improvements. (SANDER)

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Generalisation of the LEED approach to full potential + Molecular Dynamics approach

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Kumar Vanka and Tom Ziegler University of Calgary

Modeling of the Counterion, B(C 6 F 5 ) 3 CH 3 - , with the QM/MM Method and its Application to Olefin Polymerization. Kumar Vanka and Tom Ziegler University of Calgary. Introduction.

281 views • 16 slides

Srinivasan S. Iyengar Department of Chemistry, Indiana University

Quantum Wave-packet Ab Initio molecular dynamics : An approach for quantum dynamics in large systems. Srinivasan S. Iyengar Department of Chemistry, Indiana University. Computational Challenges for modelling complex chemical processes. Complex interactions: Reactive over multiple sites

337 views • 15 slides

Dynamics of clusters and molecules in strong electromagnetic fields: A TDDFT-MD approach

Environment. Laser. Projectile. Time-resolved dynamics. Dynamics of clusters and molecules in strong electromagnetic fields: A TDDFT-MD approach. Fondamental studies of mechanisms of irradiation and response of clusters coupled with environment. Ionization. Methods on the market.

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The X-Pol Potential Based on Three Hierarchical Approximations

The X-Pol Potential Based on Three Hierarchical Approximations. (1) Hartree product of Slater determinant of fragments - Internal energies are determined by QM Each fragment has its own SCF - Completely linear scaling. The X-POL Potential.

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