2nd Daresbury Codes Workshop

Thursday 3rd April - Friday 4th April 2003

We will be running a training event for users and prospective users of three computational chemistry codes developed at Daresbury Laboratory (GAMESS-UK, DL_POLY and ChemShell). The lectures are aimed at users with limited experience of the codes in question and will incorporate an introduction to use of the codes on the parallel platforms, including the national HPCx service. The provisional outline is as follows. All sessions will incorporate a practical session with a chance to use the software.

Thursday 3/4/2003

10.00 am: Coffee 

10.30 am: Quantum Chemistry with GAMESS-UK - Basics

          Structure of the input file and
          Job preparation using the graphical interface
          Running jobs using rungamess
          Specifying the geometry and basis set
          SCF and DFT calculations
          Geometry Optimisation
          Preparation for the practical:
          Simple use of loadleveller on HPCx

12.00 am: Start of Practical Session

 1.00 pm: Buffet Lunch Served (practical continues over lunch)

 2.00 am: Quantum Chemistry with GAMESS-UK-  Advanced Usage
          Graphical analysis options, PDCs
          Post-HF calculations including MP2/MP3, MCSCF/CASSCF,
          Direct-CI, Conventional Selection-CI,CCSD and CCSD(T). 
          Interfaces to the NBO and AIM analysis packages
          Functionality of The Parallel Code
          GAMESS-UK on HPCx
          Trouble-shooting

 3.30 am: Coffee

 3.45 pm: GAMESS-UK Practical Session

 6.00 pm: Close 

Friday 4/4/2003

 9.00 am: Molecular Dynamics Simulation: DL_POLY 
          Overview of DL_POLY codes
          Key internal features of the code
          DL_POLY on HPCx
          The DL_POLY Java GUI

 10.30 am: Coffee

 11.00 am: DL_POLY practical

 12.30 am: Buffet Lunch (Practical continues over lunch)
 
  1.30 pm: QM/MM Modelling
           Using CHARMM With GAMESS-UK
           Using ChemShell
              Description of the code interfaces (GAMESS-UK,DL_POLY etc)
              Hybrid QM/MM coupling options
              Dynamics and Geometry optimisation for complex systems

  3.30 pm: Coffee

  3.45 pm: QM/MM Practical Session

  5.30 pm: End of Workshop

There is no cost for the workshop, and tea, coffee and buffet lunches are provided. Accomodation is available on request at the Daresbury Hostel for 34 pounds per night.