This application is a result of bachelor thesis. It implements interactive Jupyter notebook for the calculation of several dozen consecutive steps in the field of computational chemistry. Through the interactive Jupyter notebook, the user can gradually adjust the calculation parameters and display the results using libraries for the visualization of molecules. The output of the application is a file containing force field corrections for small molecules in pdb format.
Every application’s aspect runs in Kubernetes. Web portal is currently under developement but will be reachable on https://pmcvff-correction.cerit-sc.cz. Authetication via ELIXIR is required to use the notebook.
Author and maintainer is Bc Vladimír Višňovský (firstname.lastname@example.org)