The DL_POLY Classic Molecular Simulation Package
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 former Computational Chemistry Group
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
DL_POLY Classic can be executed as a serial or 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.
Example: DL_POLY simulation of DNA in water
The copyright to the software is the property of the Science & Technology
and the code is made available under the
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)
Example: 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
The DL_POLY Classic source code is obtained from
CCPForge as follows:
- Access CCPForge
with a browser.
- Click on the menu item Projects at the top of the page.
- Scroll down until you find the entry point for DL_POLY
Classic and click to select it.
- From the menu on the left hand side of the page select Releases.
- Scroll down the new page until you see the entry
dl_poly_classic1.x (where x is a number) in column 1.
- Select the file dl_class_1.x.tar.gz from the entry in the
fourth column of the same line.
- Choose the option to save the file to your machine (put it somewhere you
will find it afterwards!)
- You now have a copy of the DL_POLY Classic software.
Notice that CCPForge also has all the
data for the DL_POLY Classic test cases that you can download in the same
manner. The files have names TESTnn.tar.gz, where nn is a two-digit number.
You can unpack the software as follows:
This will create the dl_class_1.x directory, after which you
may delete the dl_class_1.x.tar file to save disc space.
tar -xf dl_class_1.x.tar
Note:It is recommended that you download the test cases into the
dl_class_1.x/data directory and unpack the files there.
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 organisations interested in joint ventures with
Daresbury Laboratory involving the DL_POLY Classic software
at STFC Daresbury Laboratory.
The Book "Elements of Molecular Dynamics"
"Elements of Molecular Dynamics" is a free book associaterd with the DL_POLY package. Written by
W. Smith, a long-time developer of DL_POLY, it provides an introduction to the subject of molecular
dynamics and outlines many of the techniques implemented in the DL_POLY programs.
The book can be obtained as a PDF file from the DL_POLY Classic Project on CCPForge
To help improve future releases, comments on the book's content, clarity and errors are invited.
Please visit the approved form here.
Useful DL_POLY Related Pages
For more information about DL_POLY please contact
Prof. William Smith.
Last modified September 2014