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- | ====== About CP2K ====== | ||
- | |||
- | 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. | ||
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- | |||
- | ===== ... 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]]: | ||
- | |||
- | |||
- | ===== Who is behind this project? ===== | ||
- | A partial answer is given by the | ||
- | [[https:// | ||
- | having SVN write permission. | ||
start.1371474459.txt.gz · Last modified: 2020/08/21 10:15 (external edit)