/FittingWizard

A JavaFX application that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software
quantum-chemistry molecular-dynamics javafx-application
  1. Java 61.3%
  2. Python 32.0%
  3. Shell 6.6%
  4. CSS 0.1%
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README.md

FittingWizard

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 (florent.hedin@unibas.ch, devel@fhedin.com) , Markus Meuwly (m.meuwly@unibas.ch)

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 :

https://github.com/MMunibas/FittingWizard/releases

Licensing

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