ICHEC Software

DL_POLY

Versions Installed

Stokes: 2.20 / 3.10

Description

DL_POLY is a package of subroutines, programs and data files, designed to facilitate molecular dynamics simulations of macromolecules, polymers, ionic systems and solutions on a distributed memory parallel computer. 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.

DL_POLY was developed at CCLRC's Daresbury Laboratory by W. Smith and T.R. Forester under the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Molecular Simulation Group (MSG) at Daresbury Laboratory. The package is the property of the Central Laboratory of the Research Councils.

License

Under the terms of the license agreement users are allowed to access the program executable to run jobs, but are not allowed access to the source code.

Benchmarks

N/A.

Additional Notes

To use a version of DL_POLY load the relevant environment module:

Further information can be obtained at www.cse.clrc.ac.uk/msi/software/DL_POLY/.