Differences

This shows you the differences between two versions of the page.

--- tutorials [2015/12/04 17:45] – oschuett
+++ howto [2019/10/15 16:10] – [Basic Topics] vrybkin
@@ Line 3: / Line 3: @@
 ====== 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 page, click [[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 =====
@@ Line 13: / Line 11: @@
   * [[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_mac|How to Compile and Install CP2K on Mac]]
 ===== Basic Topics =====
   * [[howto:wiki|How to use the Wiki]]
   * [[howto:static_calculation|How to Calculate Energy and Forces]]
   * [[howto:converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]
-  * [[howto:geometry_optimisation|How to run Geometry Optimisation]]
+  * [[howto::running_qe_computation| How to run QE types of calculations with CP2K and SIRIUS]]
+  * [[howto:geometry_optimisation|How to run Geometry Optimization]]
   * [[howto:md|How to run Molecular Dynamics]]
   * [[howto:mp2|How to run MP2 Calculations]]
   * [[howto:gethelp|How to ask a question on Google groups]]
   * [[howto:gemc|How to run GEMC calculations]]
 ===== 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:libcusmm | How to use the auto-tuning of Libcusmm]]
@@ Line 30: / Line 32: @@
   * [[howto:stm | How to generate STM images from CP2K simulation]]
   * [[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 =====
   * [[ science | Example published work using CP2K ]]