DL_POLY_3 swMATH ID: 9141 Software Authors: Todorov, I.T.; Smith, W. Description: DL_POLY_3: the CCP5 national UK code for molecular-dynamics simulations. DL_POLY_3 is a general-purpose molecular-dynamics simulation package embedding a highly efficient domain decomposition (DD) parallelization strategy. It was developed at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council. Written to support academic research, it has a wide range of applications and will run on a wide range of computers; from single-processor workstations to multi-processor computers, with accent on the efficient use of multi-processor power. A new DD adaptation of the smoothed particle mesh Ewald method for calculating long-range forces in molecular simulations, incorporating a novel three-dimensional fast Fourier transform (the Daresbury Advanced Fourier Transform), makes it possible to simulate systems of the order of one million particles and beyond. DL_POLY_3 structure, functionality, performance and availability are described in this feature paper. Homepage: http://rsta.royalsocietypublishing.org/content/362/1822/1835 Keywords: DL_POLY; molecular-dynamics simulation; software Related Software: DL_POLY; DL_MONTE; GitHub; NumPy; SciPy; Jupyter; MDAnalysis; ASE; HOOMD-blue; RASPA; Cassandra; Towhee; Gromacs; CHARMM; AMBER; Python; dlmontepython; ScalFMM; DASHMM; RECFMM Cited in: 6 Publications all top 5 Cited by 15 Authors 1 Bithell, Mike 1 Boateng, Henry A. 1 Camiola, Vito Dario 1 Davis, Sergio M. 1 Dove, Martin T. 1 González, Felipe A. 1 Hodge, Rebecca 1 Loyola, Claudia 1 Müller, Eike Hermann 1 Peralta, Joaquín 1 Richards, Keith 1 Saunders, William Robert 1 Tlupova, Svetlana 1 Todorov, Ivan T. 1 Tozzini, Valentina Cited in 5 Serials 2 Philosophical Transactions of the Royal Society of London. Series A. Mathematical, Physical and Engineering Sciences 1 Computer Physics Communications 1 Journal of Computational Physics 1 International Journal of Computational Methods 1 Communications in Computational Physics all top 5 Cited in 9 Fields 3 Statistical mechanics, structure of matter (82-XX) 2 Numerical analysis (65-XX) 2 Fluid mechanics (76-XX) 1 Mechanics of particles and systems (70-XX) 1 Mechanics of deformable solids (74-XX) 1 Optics, electromagnetic theory (78-XX) 1 Quantum theory (81-XX) 1 Astronomy and astrophysics (85-XX) 1 Biology and other natural sciences (92-XX) Citations by Year