howto
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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]] | ||
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| ===== 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 ]] | ||
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howto.txt · Last modified: 2019/10/15 16:10 by vrybkin
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