New tutorial: visualizing and editing ReaxFF force fields with ADFtrain

Reaxff fitting

Researchers who are building new reactive force fields will benefit from the command line ReaxFF utils. They could also enjoy the graphical user interface tool ADFtrain, which helps to set up training data for ReaxFF force field fitting or reparametrization, but also to inspect and edit reactive force fields and to prepare for the parametrization itself.

A short new tutorial on ADFtrain guides you through a few of the capabilities to load and inspect ReaxFF force fields and to set boundaries and active parameters for parametrization.

ReaxFF parameter fitting
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