'Gamess uk' presentation slideshows

CHPC GAMESS-UK Workshop

2.68k views • 249 slides

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

782 views • 59 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 and Maurice Leslie

716 views • 55 slides

Huub van Dam and Paul Sherwood STFC Daresbury Laboratory h.j.j.vandam@daresbury.ac.uk

MSc in High Performance Computing Computational Chemistry Module Lecture 7 Parallel Approaches to Quantum Chemistry (i) Replicated Data Parallelism. Huub van Dam and Paul Sherwood STFC Daresbury Laboratory h.j.j.vandam@daresbury.ac.uk. Outline of the Lecture. The GAMESS-UK package

575 views • 41 slides

H.J.J. van Dam , Martyn Guest and Paul Sherwood,

Performance analysis of GA-based applications using the Vampir tool NWChem and GAMESS-UK on High-end and Commodity class machines. H.J.J. van Dam , Martyn Guest and Paul Sherwood, Quantum Chemistry Group, CLRC Daresbury Laboratory http://www.cse.clrc.ac.uk Miles Deegan Compaq (Galway).

493 views • 31 slides

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

474 views • 29 slides

Lecture 3

Lecture 3. QM/MM Applications. Quantum Simulation in Industry. Overview Objectives Extend QM/MM Codes and port to HPC architectures Incorporate QM/MM molecular dynamics for chemical reactions Demonstrate the value of HPC simulations in industrial chemistry Consortium

349 views • 26 slides

Lecture 3

Lecture 3. QM/MM Applications. Quantum Simulation in Industry. Overview Objectives Extend QM/MM Codes and port to HPC architectures Incorporate QM/MM molecular dynamics for chemical reactions Demonstrate the value of HPC simulations in industrial chemistry Consortium

262 views • 26 slides

Making the most of a QM calculation

260 views • 25 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

294 views • 13 slides