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Welcome to the FittingWizardWeb wiki!

The FittingWizardWeb is a Java-based Web application that assists the user for performing forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software.

It is based on a previous JavaFX application available here : https://github.com/MMunibas/FittingWizard

For the moment it uses Gaussian and CHARMM as Quantum chemistry and Molecular Dynamics codes.

See the page Software prerequisites and installation procedure for step by step detailed installation instructions.

See the page Overview for an example of typical usage.

See the page Workflow for a description of the logical succession of fitting steps.

See Database-of-compounds for an example of how to use the integrated database browser. It also contains extra details concerning the SQL tables if you are interested in editing and/or modifying the database.