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Molecular Simulation with DL_POLY Classic

W. Smith
SC Department, STFC Daresbury Laboratory

General Information

DL_POLY Classic is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. It is based on the package DL_POLY_2, which was originally developed by the Computational Chemistry Group, (CCG) at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for (CCP5), the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases .

DL_POLY Classic can be executed as a serial or a parallel application. The code achieves parallelisation using the Replicated Data strategy which is suitable for homogeneous, distributed-memory, parallel computers. The code is useful for simulations of up to 30,000 atoms with good parallel performance on up to 100 processors, though in some circumstances it can exceed or fail to reach these limits.


DL_POLY simulation of DNA in water

The copyright to the software is the property of the Science & Technology Facilities Council (STFC) and the code is made available under the BSD Licence, which permits open access to the source. No registration is required to obtain the software and no support of any kind is offered or implied. Advice on using all DL_POLY packages may be obtained from the DL_POLY Online Forum. A full description of DL_POLY Classic may be obtained from the DL_POLY Classic User Manual (PDF)



DL_POLY simulation of an alkali silicate glass

Important DL_POLY Classic is distinct from the package known as DL_POLY, which is also available from Daresbury Laboratory as DL_POLY_4. The DL_POLY Classic licence does not apply to DL_POLY_4.

DL_POLY Java GUI

A Graphical User Interface (GUI) is available for DL_POLY Classic, based on the Java language from Sun Microsystems. Please see the Java GUI Manual (PDF) for a detailed description.

Commercial Outreach

Commercial organisations interested in joint ventures with Daresbury Laboratory involving the DL_POLY Classic software should contact Ilian Todorov at STFC Daresbury Laboratory.

Useful DL_POLY Related Pages

For more information about DL_POLY please contact Prof. William Smith.
Last modified April 2012
 
 
   
 
 
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