ReaxFF parametrization

With the recent AMStrain functionality, it is easier to build up your training data and parametrize ReaxFF. Also the Params module facilitates building training sets as well as parametrization.

December 2021 workshop

On 8-9 December an advanced ReaxFF workshop will be held in person in Ghent as well as virtually.

November 2018 workshops

In this 1-day hands-on advanced workshop we will use CMA-ES to refine an existing ReaxFF force field for epoxy polymers (see also bond boost for cross-linking polymerization with ReaxFF and mechanical properties of epoxy polymers).

For time considerations we will train the force field with DFTB, but training data can be similarly obtained with our molecular and periodic DFT codes ADF and BAND. The hands-on slides and reactive force field fitting package (training data, inputs) used for the workshops given in October 2018 have been tested with the ‘fix binaries‘.

bond scan for ReaxFF parameterization

The project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 764810 (S4CE).