ReaxFF parameterization

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).