DL_POLY training workshop 4th May 2006

General information

DL_POLY is a general purpose molecular dynamics simulation package continually developed at Daresbury Laboratory by W. Smith and I.T. Todorov under the auspices of EPSRC and NERC in support of CCP5.  It can be used to simulate a wide variety of molecular systems including simple liquids, ionic liquids and solids, small polar and non-polar molecular systems, bio- and synthetic polymers, ionic polymers and glasses solutions, simple metals and alloys. (Molecular Simulation, 28 (2002), pp 385)

Molecular dynamics is a special technique of molecular modelling, which is now a common tool used by researchers in a wide range of scientific disciplines.  DL_POLY is one of these especially targeting and supporting Chemistry, Physics and Biochemistry comunities within the UK and worldwide. DL_POLY strengths lie within its:

• generality – wide variety of atomistic interactions (no specific force-fields), wide range of integration techniques and run-time functionality and techniques
• performance – serial as well as parallel, based on either replicated data (DL_POLY_2) or domain decomposition (DL_POLY_3) concept, as the latter allows simulations of millions of particles on any large processor counts with high efficiency of parallel power utilisation
• portability – FORTRAN90 standardised so no other compiler is needed (parallelised compilations require MPI), self-contained – no dependencies on external libraries
• verification – source code open to licence holders, opportunity to extend current functionality further
• licensing – free of cost to academic researchers (licence application required)
• documentation – implementation, features and concepts are well documented in highly portable and self-referencing PDF
• support & development – a team of researchers and code developers working together by continuously testing and improving the current package and implementing new functionality
• training – training events can be organised by request, annual summer school

Aims of the course

This workshop intends to provide the attendees with:

• general introduction to molecular dynamics
• introduction to DL_POLY packages
• functionality
• concepts
• implementation
• GUI
• training with DL_POLY and GUI
• hands-on session

Programme

4th May 2006

Location

Training workshop will take place in Cambridge. The workshop registration in the Common Room, Department of Earth Sciences at 9.30am, directions for which can be found here. The workshop will then occur in the computer service's Balfour Room.

Follow-on

It is anticipated that the workshop may generate interest in some follow-on activities. We will discuss the sort of follow-on activities that can be arranged, such as visits to the NIEeS to demonstrate some of the eScience/grid technologies and to provide help with installation and usage.

Registration

There is no registration charge. Accommodation and meals for UK academic participants will be provided with no charge. Registration is essential and must be done using our on-line form. The NIEeS will refund travel expenses. Please book early to ensure that you are able to obtain a place, which is limited to 28 people due to the size of the computer room. This event is almost fully booked! To avoid over subscribing, the online booking form has been disabled. If you would like to register for this event, please contact the NIEeS office, where we will either be able to offer you a place or put you on the waiting list. In the event of any difficulty in booking, please email the NIEeS office.

Contact and further information

For information about registration, and all other types of queries, please contact the NIEeS office in the first instance.