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howto [2016/01/17 10:56]
oschuett tutorials renamed to howto
howto [2019/08/09 11:48] (current)
mtaillefumier Added a link to the tutorial explaining conversion from QE to CP2K input
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 ====== HOWTOs ====== ====== HOWTOs ======
  
-Several [[events| CP2K tutorials]] have been held. Lectures and exercises from these are useful starting points. ​ In addition, several tutorials on specific aspects of using CP2K are below. +Please feel free to contribute ​a HOWTO pageclick [[howto:​wiki|here]] for instructions.
- +
-Please feel free to contribute, ​and add to the list of tutorials on this page. Click [[howto:​wiki|here]] for instructions ​on how to add new tutorials.+
  
 ===== Installation ===== ===== Installation =====
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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]]
   * [[howto:​static_calculation|How to Calculate Energy and Forces]]   * [[howto:​static_calculation|How to Calculate Energy and Forces]]
   * [[howto:​converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]   * [[howto:​converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]
 +  * [[howto::​running_qe_computation| How to run QE types of calculations with CP2K and SIRIUS]]
   * [[howto:​geometry_optimisation|How to run Geometry Optimisation]]   * [[howto:​geometry_optimisation|How to run Geometry Optimisation]]
   * [[howto:​md|How to run Molecular Dynamics]]   * [[howto:​md|How to run Molecular Dynamics]]
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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: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]]   * [[howto:​resp | How to fit RESP charges in CP2K]]
 +  * [[howto:​cp2k_omen | How to perform DFT+NEGF transport calculations with CP2K and OMEN]]
 +  * [[howto:​lrigpw | How to run DFT with local resolution-of-the-identity in CP2K]]
 +  * [[howto:​biochem_qmmm|How to run QM/MM simulations for biochemical systems]]
 +  * [[howto:​ic-qmmm| How to run IC-QM/MM simulations for interface systems]]
 +  * [[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.1453028183.txt.gz · Last modified: 2016/01/17 10:56 by oschuett