A Short Description of DL_POLY

William Smith (1) , Ilian Todorov Todorov (2)

1 CSED
2 CSED

DL_POLY is a general purpose molecular dynamics simulation package with in-built parallel algorithms. It may be run on a wide selection of distributed memory parallel computers, from national supercomputers with thousands of processors, to single processor workstations and can simulate small systems with order 100 atoms, to systems with millions of atoms. This introduction provides an outline of the features of the package and the underlying methodology.

Mots clés: Physical Sciences

William Smith, Ilian Todorov Todorov. A Short Description of DL_POLY. Molecular Simulation, 2007, 32 (12-13), pp.935-943. ⟨10.1080/08927020600939830⟩. ⟨hal-00515003⟩