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Topic Title: DL_POLY Molecular Simulation Package
Topic Summary: W. Smith, STFC Daresbury Laboratory. Parallelised MD for ~1 million atoms free for academic use
Created On: 1/8/2008 10:24 AM

 1/8/2008 10:24 AM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

DL_POLY is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. Two versions of DL_POLY are currently available. DL_POLY_2 is the original version which has been parallelised using the Replicated Data strategy and is useful for simulations of up to 30,000 atoms on 100 processors. DL_POLY_3 is a version which uses Domain Decomposition to achieve parallelism and is suitable for simulations of order 1 million atoms on 8-1024 processors. Both versions are supplied together under one DL_POLY licence.

A Graphical User Interface (GUI) has been developed at Daresbury for DL_POLY, based on the Java language from Sun Microsystems. Please see the Java GUI Manual (PDF) for a detailed description. The GUI is supplied as part of the normal DL_POLY package.

DL_POLY is supplied to individuals under an academic licence, which is free of cost to academic scientists pursuing scientific research of a non-commercial nature. Please see the web page Registering for the DL_POLY Package for instructions. Commercial organisations interested in acquiring the package should approach Dr. W. Smith at Daresbury Laboratory in the first instance. Daresbury Laboratory is the sole centre for distribution of the package.

Citation: W. Smith, "The DL_POLY Molecular Simulation Package," CSE Department, STFC Daresbury Laboratory.

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