A JavaFX application that assists the user for performing forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software.
Florent Hédin (firstname.lastname@example.org, email@example.com) , Markus Meuwly (firstname.lastname@example.org)
Most of the python scripts were written by Tristan bereau (https://github.com/tbereau), who initiated the project.
Installation and use
Please check the Wiki at https://github.com/MMunibas/FittingWizard/wiki for detailed instructions.
Ready to use releases (will still have to install some dependencies ! ) : are located here :
Copyright (c) 2017, Florent Hédin, Markus Meuwly, and the University of Basel All rights reserved. The 3-clause BSD license is applied to this software. see LICENSE.txt