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The DL_POLY Molecular Dynamics Package

DL POLY workshop

Date: Thursday 29th November 2007

Venue: VMD Room, CSED, STFC Daresbury Laboratory, Daresbury Warrington WA4 4AD, Cheshire

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 communities 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

Limitations:

• Space - This course has the attendees number capped to 12 persons.
• Equipment - Attendees MUST bring with them a laptop enabled with a wireless adaptor in order to be able to download course notes and carry out course exercises and browse manual pages.

Schedule:

Registration will take place between 9:00 and 9:25 am on Thursday 29th November at the west end of the top floor in A block (Site Map). To enter the DL site you need to sign in and collect a badge from the porters lodge. Please ensure that you wear your badge at all times so that DL Staff will know that you are a delegate of this workshop.

Tea and coffee will be provided as well as cold lunch. Please note that cooked lunches are also available at the refectory and the bar on site at the attendees own expense.

Registration

Please use the standard registration form.

For any additional information please email the HPCx helpdesk.