Last updated : Wed Apr 11 22:09:31 BST 2007

A variety of on-going training events and tutorials on the use GAMESS-UK have been organised, including the following;

  1. The 3rd Daresbury Codes Workshop held at Daresbury Laboratory, 11-13 April, 2007.
  2. GAMESS-UK/DL_POLY/ChemShell Workshop - 14 - 15 September 2005, Imperial College London. This two-day training workshop was organised by the EPSRC National Service for Computational Chemistry Software (NSCCS) .
  3. GAMESS-UK Workshop, held as part of the the "5th Annual Workshop on Linux Clusters for Supercomputing", LCSC'2004 (Linkoping, Sweden, October 18-20, 2004).
  4. The 2nd Daresbury Codes Workshop held at Daresbury Laboratory, 3-4 April, 2003.
  5. The 1st Daresbury Codes Workshop held at Daresbury Laboratory, 26-28 November, 2001.
Material presented at these events is given at the URLs listed below.

The 3rd Daresbury Codes Workshop (11-13 April, 2007).

Tutorial and practical sessions dedicated to GAMESS-UK, ChemShell and DL_POLY contained the following material:

Quantum Chemistry with GAMESS-UK. Session 1: Basics
  1. Introduction to GAMESS-UK and HPCx.
  2. Overview of QM methods and GAMESS-UK functionality.
  3. Running jobs using rungamess
  4. Basics 1. Specifying the Geometry and Basis Set.
  5. Basics 2. SCF and DFT Calculations.
  6. Basics 3. Geometry Optimisation.
  7. Running GAMESS-UK; File usage, rungamess and visulaisation of output.
  8. Simple use of loadleveller on HPCx and rungamess.
  9. Information for the hands-on session.

The associated MS powerpoint Session1 presentation is available in PDF format.

Quantum Chemistry with GAMESS-UK. Session 2: More Advanced Options
  1. Analysing the Wavefunction: properties, graphics and PDC.
  2. DFT - additional options (coulomb fitting, quadrature selection).
  3. Transition States.
  4. ECPs and Valence Only calculations.
  5. Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
  6. Solvation (DRF).
  7. Multiple RUNTYPE specification.
  8. Interfaces to the NBO and AIMPAC analysis packages.
  9. Functionality and Performance of the Parallel Code.
  10. GAMESS-UK on HPCx.
  11. Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).

The associated MS powerpoint Session2 presentation is available in PDF format (April 2007).

NSCCS'2005 (Imperial College, September 14-15, 2005).

This included both tutorial and practical sessions dedicated to GAMESS-UK and contained the following material:

GAMESS-UK Session 1: Introduction and Program Basics
  1. Introduction to GAMESS-UK.
  2. Overview of QM methods.
  3. GAMESS-UK history and functionality.
  4. Basics - Input file preparation and the CCP1 GUI.
  5. Basics 1. Specifying the Geometry and Basis Set.
  6. Basics 2. SCF and DFT Calculations.
  7. Basics 3. Geometry Optimisation.
  8. Running GAMESS-UK; File usage, rungamess and visualisation of output.
  9. Molden and the CCP1 GUI.

The associated MS powerpoint Session1 presentation is available in both HTML and PDF format.

GAMESS-UK Session 2: More Advanced Options
  1. Analysing the Wavefunction: properties, graphics and PDC.
  2. DFT - additional options (coulomb fitting, quadrature selection).
  3. Transition States.
  4. ECPs and Valence Only calculations.
  5. Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
  6. Solvation (DRF).
  7. Other RUNTYPEs.
  8. Multiple RUNTYPE specification.
  9. Interfaces to the NBO and AIMPAC analysis packages.
  10. Functionality and Performance of The Parallel Code.
  11. QM/MM Calculations.
  12. Visualisation - The CCP1 GUI.
  13. Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).
  14. Hands-on Session.

The associated MS powerpoint Session2 presentation is available in both HTML and PDF format (September 2005).

LCSC'2004 (Linkoping, Sweden, October 18-20, 2004).

This included both tutorial and practical sessions dedicated to GAMESS-UK and contained the following material:

GAMESS-UK Session 1: Introduction and Program Basics
  1. Introduction to GAMESS-UK.
  2. Overview of QM methods.
  3. GAMESS-UK history and functionality.
  4. Basics - Input file preparation and the CCP1 GUI.
  5. Basics 1. Specifying the Geometry and Basis Set.
  6. Basics 2. SCF and DFT Calculations.
  7. Basics 3. Geometry Optimisation.
  8. Running GAMESS-UK; File usage, rungamess and visualisation of output.
  9. Molden and the CCP1 GUI.

The associated MS powerpoint Session1 presentation is available in both HTML and PDF format.

GAMESS-UK Session 2: More Advanced Options
  1. Analysing the Wavefunction: properties, graphics and PDC.
  2. DFT - additional options (coulomb fitting, quadrature selection).
  3. Transition States.
  4. ECPs and Valence Only calculations.
  5. Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
  6. Solvation (DRF).
  7. Other RUNTYPEs.
  8. Multiple RUNTYPE specification.
  9. Interfaces to the NBO and AIMPAC analysis packages.
  10. Functionality and Performance of The Parallel Code.
  11. Genetic Algorithms and GAMESS-UK (QDVE).
  12. QM/MM Calculations.
  13. GAMESS-UK at LCSC.
  14. Visualisation - The CCP1 GUI.
  15. Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).
  16. Hands-on Session.

The associated MS powerpoint Session2 presentation is available in both HTML and PDF format (October 2004).

The 2nd Daresbury Codes Workshop (3-4 April, 2003).

Tutorial and practical sessions dedicated to GAMESS-UK, ChemShell and DL_POLY contained the following material:

GAMESS-UK Session 1: Introduction and Program Basics
  1. Introduction to GAMESS-UK and HPCx.
  2. Overview of QM methods and GAMESS-UK functionality.
  3. Running jobs using rungamess
  4. Basics 1. Specifying the Geometry and Basis Set.
  5. Basics 2. SCF and DFT Calculations.
  6. Basics 3. Geometry Optimisation.
  7. Running GAMESS-UK; File usage, rungamess and visulaisation of output.
  8. Simple use of loadleveller on HPCx and rungamess.
  9. Information for the hands-on session.

The associated MS powerpoint Session1 presentation is available in both HTML and PDF format.

GAMESS-UK Session 2: More Advanced Options
  1. Analysing the Wavefunction: properties, graphics and PDC.
  2. DFT - additional options (coulomb fitting, quadrature selection).
  3. Transition States.
  4. ECPs and Valence Only calculations.
  5. Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
  6. Solvation (DRF).
  7. Multiple RUNTYPE specification.
  8. Interfaces to the NBO and AIMPAC analysis packages.
  9. Functionality of The Parallel Code.
  10. GAMESS-UK on HPCx.
  11. Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).

The associated MS powerpoint Session2 presentation is available in both HTML and PDF format (April 2003).

Note that all examples from the hands-on sessions are now included in the GAMESS-UK code distribution (GAMESS-UK/examples/workshop).

QM/MM Modelling

  1. Using CHARMM With GAMESS-UK.
  2. Using ChemShell:
    • Description of the code interfaces (GAMESS-UK,DL_POLY etc)
    • Hybrid QM/MM coupling options
    • Dynamics and Geometry optimisation for complex systems

The associated MS powerpoint presentation is available in both HTML and PDF format.

Molecular Dynamics Simulation: DL_POLY

  1. Overview of DL_POLY codes
  2. Key internal features of the code
  3. DL_POLY on HPCx
  4. The DL_POLY Java GUI

The associated MS powerpoint presentation is available in both HTML and PDF format.