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howto [2018/04/10 12:48]
jglan [Installation]
howto [2018/11/01 09:44] (current)
nholmber [Advanced Topics]
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   * [[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 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]]
 ===== Applications / Case Studies ===== ===== Applications / Case Studies =====
   * [[ science | Example published work using CP2K ]]   * [[ science | Example published work using CP2K ]]
   ​   ​
howto.1523357283.txt.gz · Last modified: 2018/04/10 12:48 by jglan