DL_POLY

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 EPSRC, for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5).

DL_POLY Classic can be executed as a serial or parallel application. The code achieves parallelization 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.