A JavaFX application that assists the user for performing forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software.
https://github.com/MMunibas/FittingWizard
Florent Hédin ([email protected], [email protected]) , Markus Meuwly ([email protected])
Most of the python scripts were written by Tristan bereau (https://github.com/tbereau), who initiated the project.
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 :
https://github.com/MMunibas/FittingWizard/releases
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