2023.2
/ 28 July 2023; 9 months ago (2023-07-28)[1]
Repository
github.com/cp2k/cp2k
Written in
Fortran[2]
Operating system
Linux, macOS, Windows
Type
Ab initio quantum chemistry methods, Molecular dynamics, Density functional theory, Car–Parrinello molecular dynamics, Computational chemistry
License
GNU General Public License
Website
cp2k.org
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generation and output processing.[3]
The latest version 2023.2 was released on 28 July 2023.
^"CP2K version history wiki page". Retrieved 2023-07-29.
CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of...
in molecular modelling. AM1 is implemented in the MOPAC, AMPAC, Gaussian, CP2K, GAMESS (US), PC GAMESS, GAMESS (UK), and SPARTAN programs. An extension...
OpenCL port of the MAGMA project, a linear algebra library similar to LAPACK CP2K: molecular simulations GROMACS: chemical simulations, deprecated OpenCL with...
No No Chemical reaction kinetics. Proprietary CHEMKIN CP2K No No Yes Yes Yes No Yes Yes Yes CP2K can perform atomistic and molecular simulations of solid...
Metropolis Monte Carlo method on molecular simulations. These include: BOSS CP2K MCPro Sire ProtoMS Faunus Quantum Monte Carlo Monte Carlo method in statistical...
DL_POLY_4, CP2K, and OpenMM). Other MTD implementations exist in the Collective Variables Module (for LAMMPS, NAMD, and GROMACS), ORAC, CP2K, EDM, and...
part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), Gaussian, ORCA and CP2K programs. Later, it was essentially replaced by two new methods, PM3 and...
doi:10.1103/PhysRevB.82.075116. ABINIT CASTEP (to calculate NMR properties) CP2K (in form of their Gaussian and Augmented Plane Wave (GAPW) Method) CP-PAW...
together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with...
No CHARMM force field Proprietary charmm.org CP2K No No Yes Yes Yes Yes Yes No Yes No No Yes Free, GPL cp2k.org Forecaster (Fitted) Yes No Yes No No No...
modelling Ascalaph Designer Atomistix ToolKit and Virtual NanoLab CoNTub CP2K CST Studio Suite Deneb – graphical user interface (GUI) for SIESTA, VASP...
programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix . The molecular mechanics calculations cover model building...
Global Information