The DL_POLY Molecular Simulation Package
W. Smith
CSE Department, STFC Daresbury Laboratory
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. The original package was developed by
the Molecular Simulation Group (now part of the Computational Chemistry
Group, MSG) at
Daresbury Laboratory under the auspices of the Engineering and
Physical Sciences Research Council (EPSRC) for the EPSRC's
Collaborative Computational Project for the Computer Simulation of
Condensed Phases (
CCP5). Later developments were also supported by the Natural Environment
Research Council through the
eMinerals project. The package is the property of the Central Laboratory
of the Research Councils.
DL_POLY simulation of DNA in water.
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 full description of DL_POLY_2 may be obtained from the
DL_POLY_2 User Manual (PDF).
A full description of DL_POLY_3 may be obtained from the
DL_POLY_3 User Manual (PDF).
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.
REGISTER HERE
DL_POLY simulation of an alkali silicate glass.
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.
Useful DL_POLY related pages
