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.
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
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.