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howto [2018/04/10 10:48] – [Installation] jglan | howto [2024/01/24 12:55] – abussy | ||
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===== Installation ===== | ===== Installation ===== | ||
- | * [[howto:compile|How to Compile CP2K]] | + | * [[https:// |
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- | * [[howto:compile_on_mac|How to Compile | + | * [[howto:compile_on_windows|How to Compile CP2K on Windows]] |
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===== Basic Topics ===== | ===== Basic Topics ===== | ||
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- | * [[howto:geometry_optimisation|How to run Geometry | + | * [[howto:: |
- | * [[howto:md|How to run Molecular Dynamics]] | + | * [[https:// |
- | * [[howto:mp2|How to run MP2 Calculations]] | + | * [[https:// |
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- | * [[howto:gemc|How to run GEMC calculations]] | + | * [[https:// |
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===== Advanced Topics ===== | ===== Advanced Topics ===== | ||
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- | * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]] | + | |
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* [[howto:pgo | How to build with profile guided optimization]] | * [[howto:pgo | How to build with profile guided optimization]] | ||
* [[howto:stm | How to generate STM images from CP2K simulation]] | * [[howto:stm | How to generate STM images from CP2K simulation]] | ||
- | * [[howto:resp | How to fit RESP charges in CP2K]] | + | * [[https:// |
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- | * [[howto:lrigpw | + | * [[https:// |
- | * [[howto:biochem_qmmm|How to run QM/MM simulations for biochemical systems]] | + | * [[https:// |
- | * [[howto:ic-qmmm| How to run IC-QM/MM simulations for interface systems]] | + | * [[https:// |
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- | * [[howto:cdft|How to perform constrained DFT simulations]] | + | * [[https:// |
- | * [[howto:pao-ml|How to run simulations with PAO-ML]] | + | * [[https:// |
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===== Applications / Case Studies ===== | ===== Applications / Case Studies ===== | ||
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* [[ science | Example published work using CP2K ]] | * [[ science | Example published work using CP2K ]] | ||
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howto.txt · Last modified: 2024/05/29 15:47 by oschuett