'Dl poly' diaporamas de présentation

Outline

QM/MM Modelling Lecture 2 Implementation Tutorial Practical QM/MM Calculations with the ChemShell Software. Outline. Implementation Issues what factors affect the design Three QM/MM software approaches QM added as an extension to forcefield MM environment added to a small-molecule treatment

973 views • 76 slides

ChemShell

ChemShell. Paul Sherwood CLRC Daresbury Laboratory p.sherwood@dl.ac.uk. Overview. 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.

1.1k views • 75 slides

ChemShell

ChemShell. Paul Sherwood CLRC Daresbury Laboratory p.sherwood@dl.ac.uk. Overview. 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.

768 views • 75 slides

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

Jen-Chang Chen E-mail: jcc67@caece 03/08/2005 1 1

868 views • 49 slides

DL_POLY: Software and Applications

DL_POLY: Software and Applications. I.T. Todorov & W. Smith ARC Group & CC Group CSED, STFC Daresbury Laboratory, Daresbury Warrington WA4 1EP, Cheshire, England, UK. Where is Daresbury?. Molecular Dynamics: Definitions.

799 views • 39 slides

DL_POLY_4

DL_POLY_4. Ilian Todorov @ CCG CSED, STFC - Daresbury Laboratory, Daresbury Warrington WA4 1EP, Cheshire, England, UK. Where is Daresbury?. DL_POLY Project Background. General purpose parallel (classical) MD simulation software

390 views • 37 slides

Bill Smith Computational Science and Engineering STFC Daresbury Laboratory Warrington WA4 4AD

MSc in High Performance Computing Computational Chemistry Module Introduction to Molecular Dynamics. Bill Smith Computational Science and Engineering STFC Daresbury Laboratory Warrington WA4 4AD. What is Molecular Dynamics?.

487 views • 36 slides

The DL_POLY Molecular Dynamics Simulation Package

The DL_POLY Molecular Dynamics Simulation Package. W. Smith Computational Science and Engineering Department CCLRC Daresbury Laboratory Warrington WA4 4AD. DL_POLY Background. General purpose parallel MD code Developed at Daresbury Laboratory for CCP5 1994-today

428 views • 31 slides

DL_POLY

DL_POLY. Miguel A. Gonzalez Institut Laue-Langevin (Based on http://www.ccp5.ac.uk/DL_POLY/TUTORIAL/). The DL_POLY Molecular Simulation Package. General purpose classical MD From Daresbury Lab., started in 1994 (Smith, Forester and Todorov)

305 views • 28 slides

Advanced simulations and Software Prof. Stoyan Markov Dr. Peicho Petkov

Advanced simulations and Software Prof. Stoyan Markov Dr. Peicho Petkov. Areas covered by the software and libraries installed on the IBM BlueGene/P at Bulgarian National Supercomputing Center. Computional chemistry, biochemistry, pharmacy and material science.

581 views • 27 slides

The Importance of Lightweight Middleware

The Importance of Lightweight Middleware. Peter Coveney Centre for Computational Science University College London. What is Grid Computing?. Grid Computing is: distributed computing performed transparently across multiple administrative domains.

207 views • 14 slides

Lecture 2

Lecture 2. Implementation Issues. ChemShell. Extended Tcl Interpreter Scripting capability Interfaces to a range of QM and MM codes including GAMESS-UK DL_POLY MNDO97 TURBOMOLE CHARMM GULP Gaussian94 Implementation of QM/MM coupling schemes link atom placement, forces etc

293 views • 13 slides

Philip Blood Scientific Specialist Pittsburgh Supercomputing Center

Facilitating Efficient Parallel Performance in Classical MD, Coarse-grained MD and Multi-state Empirical Valence Bond Calculations. Philip Blood Scientific Specialist Pittsburgh Supercomputing Center. ASTA Project with Voth Group: 2007-2008. Classical MD: Improving NAMD performance

225 views • 9 slides