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DL_POLY
 

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 Council for the Central Laboratory of the Research Councils’ (CCLRC) 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.

DLPOLY is supported in both serial and parallel versions (DLPOLY.Y.serial and DLPOLY.Y.parallel, respectively) which can be found in /group/nnin/DLPOLY/bin. The parallel version is run with the condor submit script, dlpoly.submit, located in /group/nnin/DLPOLY/condor.

A set of test input decks is currently being developed and will be placed in /group/nnin/DLPOLY/example when it is completed and tested.

 
 

New Computational Cluster On-Line

05/16/13
off-campus: Symposium on Materials and Processes for Flexible Devices and Electronics

05/23/13
CNS Lunch Seminar - Tunable Resistive Pulse Sensors for High Resolution Nano/Micro-Particle Analysis

06/25/13 to 08/08/13
Harvard Extension School Course: Engineering Sciences S-157 - Introduction to Fabrication of Microfluidic Devices
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