NET is a EU-funded project1 (within the H2020-INNOSUP-2016-2017 call) where SME Innovation Associate Tomáš Trnka is working on extending ReaxFF to drastically longer time scales, in order to achieve large time and length scales with high-accuracy atomistic resolution. The goal is to extend ReaxFF into a robust, accurate and predictive method for modelling reaction dynamics at industrially relevant scales, without the need for supercomputing resources. This involves the implementation of acceleration techniques, coupling molecular dynamics and statistical mechanics models, such as the collective variable-‐driven hyperdynamics (CVHD) method as described by Kristof M. Bal and Erik C. Neyts.2
Results from NET have already been included in our software, in particular in the following development snapshots:
- r63948: Reaxff: Implemented CVHD: collective variable-‐driven hyperdynamics.
- r64281: Reaxff: extended CVHD to enable definition of a bond-‐breaking CV from different bond types.
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 739746.
- Kristof M. Bal and Erik C. Neyts, “Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds”, J. Chem. Theory Comput. 2015, 11, 4545-‐4554.