https://www.cp2k.org/ 2026-05-06T18:11:19+00:00 https://www.cp2k.org/ https://www.cp2k.org/_media/wiki:logo.png text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:basis_set_optimisation_using_optimize_basis?rev=1598004913&do=diff Basis set optimisation using OPTIMIZE_BASIS In this exercise, we will learn how to optimise a MOLOPT basis set from molecular reference calculations using the OPTIMIZE_BASIS module which has been implemented in the CP2K code. The relevant files can be downloaded from text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:forcefields?rev=1598004913&do=diff This example uses VMD to set up a classical forcefield simulation in CP2K. You can download VMD from here, but it may well already be installed on a machine you can access. When VMD is running you can download a protein structure using the “extensions -> text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:geometry_and_cell_optimization?rev=1598004913&do=diff Geometry optimization of NaCl clusters Use this short script to drive CP2K #!/bin/bash # for ii in 2 4 6 8 10 12 do sed -e "s/MY_SUPERCELL/${ii}/g" template.inp > input_${ii}.inp cp2k.popt input_${ii}.inp > NaCl_supercell_${ii}.out done where the template input is this geometry optimization using the classical forcefield text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:index?rev=1598004913&do=diff Exercises of the 4th CP2K tutorial The 4th CP2K Tutorial was held from August 31, 2015 to September 4, 2015 at ETH Zürich. More information can be found on the CECAM event page. Besides the exercises listed below, there were also Talks. * Simple metadynamics simulation using the coordination numbers as variables * QM/MM study of UREA Zwitterion in water * Nanostructures and adsorption on metallic surfaces * Setting up a FIST calculation of a protein using VMD Input files for all of t… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1?rev=1598004913&do=diff Simple metadynamics simulation using the coordination numbers as variables Problem: Dissociation reaction of nitric acid on graphene and atomic rearrangements of a cluster described using coordination numbers * Original author: Marcella Iannuzzi$z$$CN_{\text{ OC}} = \frac{1}{N_{\text{ O}}} \sum_{i_{\text{O}}} \sum_{j_{\text{C}}} \frac{1-(\frac{r_{ij}}{R_0})^{nn}}{1-(\frac{r_{ij}}{R_0})^{nd}}$$N_{\text{CV}}$$i$$i$$N_{\text{CV}}$$=$$f(s)=K (s-s_0) ^4$$s_0$$N_{\text{CV}}$$N_{\text{CV}}$$N_{\te… text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:neb?rev=1598004913&do=diff Nanostructures and adsorption on metallic surfaces Problem: compute activation barrier for the last step (6 to 7) of the cyclodehydrogenation reaction CHP@Cu(111) -> TBC * Original author: Carlo Pignedoli * Complete source and output files: NEB.tar.xz text/html 2020-08-21T10:15:13+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.cp2k.org/exercises:2015_cecam_tutorial:urea?rev=1598004913&do=diff QM/MM study of UREA Zwitterion in water Problem: QM/MM study of the Urea Zwitterion in water by means of a QM/MM Hamiltonian. * Original author: Marcella Iannuzzi * Complete source and output files: UREA.tar.xz Introduction For this tutorial some input and output files are given in order to present a complete procedure to solve the given problem. Some hints are also given to help in the analysis of the results. In order to be able to run these examples, some paths need to be correctly se…