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howto [2017/09/29 10:11] – [Advanced Topics] dgolzehowto [2018/12/04 16:16] – [Advanced Topics] 130.60.136.203
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   * [[howto:install_with_plumed|How to Compile and Install CP2K with PLUMED]]   * [[howto:install_with_plumed|How to Compile and Install CP2K with PLUMED]]
   * [[howto:compile_on_windows_with_cygwin|How to Compile and Install CP2K on Windows with Cygwin]]   * [[howto:compile_on_windows_with_cygwin|How to Compile and Install CP2K on Windows with Cygwin]]
 +  * [[howto:compile_on_mac|How to Compile and Install CP2K on Mac]]
 ===== Basic Topics ===== ===== Basic Topics =====
   * [[howto:wiki|How to use the Wiki]]   * [[howto:wiki|How to use the Wiki]]
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   * [[howto:gethelp|How to ask a question on Google groups]]   * [[howto:gethelp|How to ask a question on Google groups]]
   * [[howto:gemc|How to run GEMC calculations]]   * [[howto:gemc|How to run GEMC calculations]]
 +
 ===== Advanced Topics ===== ===== Advanced Topics =====
-  * [[http://www.travis-analyzer.de/files/travis_ir_raman.pdf|How to calculate infrared and Raman spectra from MD]] with CP2K and [[http://www.travis-analyzer.de/|TRAVIS]].+  * [[https://brehm-research.de/spectroscopy|How to calculate vibrational spectra from AIMD]] with CP2K and [[http://www.travis-analyzer.de/|TRAVIS]] (Updated 2018). 
 +  * [[https://brehm-research.de/bqb|Lossless compression of trajectories and Cube files - the bqb format]].
   * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]]   * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]]
   * [[howto:libcusmm | How to use the auto-tuning of Libcusmm]]   * [[howto:libcusmm | How to use the auto-tuning of Libcusmm]]
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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 (CDFT) simulations]]
 +  * [[howto:pao-ml|How to run simulations with PAO-ML]]
 +  * [howto:kg|How to run KG calculations]]
 ===== 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