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.