CP2K
 | |
| Developer(s) | CP2K developers group |
|---|---|
| Initial release | 2000 |
| Stable release | 3.0
/ 22 December 2015[1] |
| Repository | |
| Written in | Fortran[2] |
| Operating system | Linux |
| Type | Molecular dynamics (simulation) |
| License | GNU General Public License |
| Website | cp2k |
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
Key Papers
- 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.
{{cite journal}}: CS1 maint: multiple names: authors list (link) CS1 maint: numeric names: authors list (link) - 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
- Official CP2K Website
- Users' Forum
- 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations
- 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
- Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software
References
- ^ "CP2K version history wiki page". Retrieved 2016-02-09.
- ^ "CP2K about wiki page". Retrieved 2015-03-19.
- ^ "CP2K tools". Retrieved 2015-03-19.