CP2K Open Source Molecular Dynamics

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howto [2017/09/29 10:11] – [Advanced Topics] dgolzehowto [2018/01/20 14:27] – oschuett
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   * [[howto:ic-qmmm| How to run IC-QM/MM simulations for interface systems]]   * [[howto:ic-qmmm| How to run IC-QM/MM simulations for interface systems]]
   * [[howto:shifter|How run with Shifter / Docker]]   * [[howto:shifter|How run with Shifter / Docker]]
 +  * [[howto:cdft|How to perform constrained DFT simulations]]
 +  * [[howto:pao-ml|How to run simulations with PAO-ML]]
 ===== Applications / Case Studies ===== ===== Applications / Case Studies =====
   * [[ science | Example published work using CP2K ]]   * [[ science | Example published work using CP2K ]]
      
howto.txt · Last modified: 2024/02/24 10:14 by oschuett