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CP2K logo
Developer(s) CP2K developers group
Initial release 2000
Stable release
4.1 / 5 October 2016; 8 months ago (2016-10-05)[1]
Written in Fortran[2]
Operating system Linux
Type Molecular dynamics (simulation)
License GNU General Public License
Website cp2k.org

CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) using LDA, GGA, MP2, or RPA level of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).

CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generator and output processing.[3]

See also[edit]

Key Papers[edit]

  • Lippert, Gerald; Hutter, Jurg; Parrinello, Michele (1997). "A hybrid Gaussian and plane wave density functional scheme". Molecular Physics. 92 (3): 477–487. doi:10.1080/002689797170220. 
  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele (1999). "The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations". Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103 (2): 124–140. doi:10.1007/s002140050523. 
  • Laino, Teodoro; Mohamed, Fawzi; Laio, Alessandro; Parrinello, Michele (2005). "An Efficient Real Space Multigrid QM/MM Electrostatic Coupling". Journal of Chemical Theory and Computation. 1 (6): 1176–1184. doi:10.1021/ct050123f. 
  • Laino, Teodoro; Mohamed, Fawzi; Laio, Alessandro; Parrinello, Michele (2006). "An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations". Journal of Chemical Theory and Computation. 2 (5): 1370–1378. doi:10.1021/ct6001169. 

External links[edit]


  1. ^ "CP2K version history wiki page". Retrieved 2016-02-09. 
  2. ^ "CP2K about wiki page". Retrieved 2015-03-19. 
  3. ^ "CP2K tools". Retrieved 2015-03-19.