New Advanced Tutorial: ReaxFF Parametrization

23 January 2019

Our latest advanced tutorial shows how to reparametrize a ReaxFF force field. Follow the tutorial to get hands on with newly developed features in the Amsterdam Modeling Suite:

  • ADFTrain: Create, manipulate, and visualize force field training data with this new GUI module (development version)
  • CMA-ES: Covariance Matrix Adaptation Evolution Strategy – the global optimization algorithm used for fitting ReaxFF parameters.

To try reparameterizing ReaxFF yourself, first download a recent development version of AMS (mention this tutorial when requesting a free trial).

Go to the ReaxFF reparameterization tutorial

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Key concepts