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| - | ====== About CP2K ====== | ||
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| - | CP2K is a program 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. | ||
| - | |||
| - | CP2K is [[wiki: | ||
| - | It is written in Fortran 95 and can be run efficiently in parallel. | ||
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| - | |||
| - | ===== Strengths ... ===== | ||
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| - | CP2K provides state-of-the-art methods for efficient and accurate atomistic | ||
| - | simulations, | ||
| - | 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]]: | ||
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| - | |||
| - | ===== Who is behind this project? ===== | ||
| - | A partial answer is given by the | ||
| - | [[https:// | ||
| - | having SVN write permission. | ||
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