DL_POLY: Application to molecular simulation. DL - POLY is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom. The package now has a world-wide user base and applications in many areas of molecular simulation. In this article we briefly review the history and design of the package and highlight some recent applications in the areas of: liquids and solutions; spectroscopy; ionic solids; molecular crystals; polymers; glasses; membranes; proteins; solid and liquid interfaces; catalysis; liquid crystals; intercalation and clathrates; and novel systems. The strengths and weaknesses of the code and its future in the near term are also discussed.

References in zbMATH (referenced in 31 articles )

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  1. Adam R. Symington: polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories (2021) not zbMATH
  2. T. L. Underwood, J. A. Purton, J. R. H. Manning, A. V. Brukhno, K. Stratford, T. Düren, N. B. Wilding, S. C. Parker: dlmontepython: A Python library for automation and analysis of Monte Carlo molecular simulations (2021) arXiv
  3. Saunders, William Robert; Grant, James; Müller, Eike Hermann; Thompson, Ian: Fast electrostatic solvers for kinetic Monte Carlo simulations (2020)
  4. Anton A. Raskovalov: azTotMD: Software for non-constant force field molecular dynamics (2019) not zbMATH
  5. Camiola, Vito Dario; Tozzini, Valentina: Collective mode mining from molecular dynamics simulations: a comparative approach (2018)
  6. Leimkuhler, Ben; Matthews, Charles: Molecular dynamics. With deterministic and stochastic numerical methods (2015)
  7. Jesudason, C. G.; Agung, A. A. J.: Reflections on the conformation, topology and thermodynamics of a polyelectrolyte chain in the presence of counterions with plausible applications (2013)
  8. Todorov, Ilian; Ellison, Laurence; Smith, William: Rigid body molecular dynamics within the domain decomposition framework of DL_POLY_4 (2013) ioport
  9. Fraternali, F.; Lorenz, C. D.; Marcelli, G.: On the estimation of the curvatures and bending rigidity of membrane networks via a local maximum-entropy approach (2012)
  10. Cazade, P.-A.; Bordat, P.; Baraille, I.; Brown, R.; Smith, W.; Todorov, I. T.: \textttDL_POLY_2 adaptations for solvation studies (2011)
  11. Izvekov, Sergei; Chung, Peter W.; Rice, Betsy M.: Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX) (2011)
  12. Remsing, Richard C.; Rodgers, Jocelyn M.; Weeks, John D.: Deconstructing classical water models at interfaces and in bulk (2011)
  13. Wang, Jihang; Bratko, Dusan; Luzar, Alenka: Length-scale dependence of hydration free energy: effect of solute charge (2011)
  14. Xiong, Liming; Tucker, Garritt; McDowell, David L.; Chen, Youping: Coarse-grained atomistic simulation of dislocations (2011)
  15. Adnan, Ashfaq; Sun, C. T.: Evolution of nanoscale defects to planar cracks in a brittle solid (2010)
  16. Marbeuf, Alain; Kliava, Janis: Modelling the structure of nanoparticle-embedding matrices: molecular dynamics in (\textLi_2\textB_4\textO_7) (2010)
  17. Tsai, Jia-Lin; Tzeng, Shi-Hua; Tzou, Yu-Jen: Characterizing the fracture parameters of a graphene sheet using atomistic simulation and continuum mechanics (2010)
  18. M. Bonomi, D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R. A. Broglia, M. Parrinello: PLUMED: a portable plugin for free-energy calculations with molecular dynamics (2009) arXiv
  19. Xiong, Liming; Chen, Youping: Multiscale modeling and simulation of single-crystal mgo through an atomistic field theory (2009)
  20. Anderson, Joshua A.; Lorenz, Chris D.; Travesset, A.: General purpose molecular dynamics simulations fully implemented on graphics processing units (2008)

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