CP2K

General purpose quantum chemistry and solid state physics computational package.

Authors of the code: CP2K developers group (as stated in GitHub repository) including Joost VandeVondele, Tiziano Müller, Ole Schütt, Matthias Krack, Jürg Hutter and many others https://github.com/cp2k/cp2k/blob/master/COPYRIGHT

Homepage: The project homepage provides complete documentation concerning the source code, precompiled binaries, manual, tutorials, examples, FAQ and many useful links. https://www.cp2k.org/about

Source: Source code is available in the official GitHub repository. All the resulting releases can be downloaded from the project homepage. Useful comments on compilation in the Cygwin environment as well as the corresponding binaries are presented by Aoyama Iwao in his Github repository.

https://github.com/cp2k/cp2k/releases/

https://www.cp2k.org/download

https://github.com/brhr-iwao/CP2K_for_Windows

Reference: CP2K, A. General Program to Perform Molecular Dynamics Simulations. CP2k developers group under the terms of the GNU General Public License.

Description & Use:

CP2K is an universal quantum chemistry and solid state physics computational package capable of preforming calculations on all states of matter. The utilized theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO) and classical force fields (AMBER, CHARMM). Moreover, CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. (Detailed overview of features is available in the homepage.) https://www.cp2k.org/about

Quick start: check the included manuals

Program status:

The current package contains CP2K binaries of version 4.0 (Development Version) with the minimal requirements compiled for the particular Android hardware platforms and adapted for running in generic, stock devices. The app requires permission to access the file-storage. It works completely offline and does not contain ads.

License:

The distribution is published for free at Mobile Chemistry Portal and Google Play Store with kind permission of Tiziano Müller..

For more details on licenses of used software, please check the included README file and the corresponding license files inside of the package.

Contact:

Compilation of the source code for Android/Windows as well as the Android/Windows app development was done by Alan Liška ([email protected]) and Veronika Růžičková ([email protected]), J. Heyrovský Institute of Physical Chemistry of the CAS, v.v.i., Dolejškova 3/2155, 182 23 Praha 8, Czech Republic.

Website: http://www.jh-inst.cas.cz/~liska/MobileChemistry.htm