C P 2 K D E V E L O P E R S H O M E P A G E

Download | Quickstep | Regtests | Input manual

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Welcome!

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What is CP2K?

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

### Strengths ...

CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations, sources are freely available and actively improved. It is therefore easy to give the code a try, and to make modifications as needed.

### ... and limitations

However, you'll find all versions of the CP2K code on this server and they all come with little documentation and without any warranty. No official release has been made. You might therefore expect that substantial changes, improvements and bug fixes will be made at irregular intervals. Using the code for production quality simulations is possible but requires detailed knowledge about the active development.

### Some key parts of CP2K

- Fist: classical molecular dynamics
- Kim-Gordon Models
- Quickstep: Density functional calculations

### Upcoming tutorials and workshops related to CP2K

### Past tutorials and workshops related to CP2K

- Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry (and beyond).
- 2nd CP2K Tutorial: enabling the power of imagination in MD simulations.
- 1st CP2K Tutorial: enabling the power of imagination in MD simulations.
- Standardisation and databasing of ab-initio and classical simulations

### Who is behind this project?

A partial answer is given by the list of developers having CVS write permission.

### Links

- Download and Install CP2K
- Input reference manual obtained from the XML output of CP2K using the `--xml` flag
- A list of recent changes to the sources
- Browse the sources and follow development
- Automatic regression tester
- The Berlios project page
- Help forum on Berlios (may show some problems due to the Berlios platform)
- Help forum on Google Groups
- Bug reporting (please provide all necessary information to reproduce, including the needed inputs!)
- send patches
- Goedecker-Teter-Hutter (GTH) pseudopotential parameter sets (CP2K format, CPMD format, ABINIT format)
- Gaussian basis sets generator for Quickstep

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