CP2K Open Source Molecular Dynamics

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howto [2018/10/01 14:36]
141.48.225.222 [Advanced Topics] 		howto [2018/12/04 16:17]
130.60.136.203 [Advanced Topics]
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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/files/bqbtool_manual.pdf|Lossless compression of trajectories and Cube files in bqb format]].+  * [[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 simulations]]+  * [[howto:cdft|How to perform constrained DFT (CDFT) simulations]]
   * [[howto:pao-ml|How to run simulations with PAO-ML]]   * [[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: 2020/08/21 10:15 (external edit)

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