Reactive MD with GUI and analysis tools
With the specialized atomistic potential in the reactive force field (ReaxFF) you can model large-scale systems where chemical reactions are occurring. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.
While traditional, harmonic force fields can not deal with bond breaking and bond formation, ReaxFF was designed to deal with chemically dynamic systems. It can also deal with elements which are notoriously difficult for classical force field, such as transition metals. We include over 80 ReaxFF force field files for many different combinations of elements.
Study complex systems with reactive molecular dynamics
The ReaxFF module in the Amsterdam Modeling Suite also includes many advanced options, including (re)parametrization tools to refine force fields or build new ReaxFF parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including combustion chemistry, polymers, nanoparticles, biological systems, surface chemistry, and batteries.
Selected ReaxFF Video Demonstrations
Mechanical properties of epoxide polymers
SCM’s expert Ole Carstensen demonstrates how to predict the mechanical properties of thermoset polymers from atomistic models.
Parametrizing ReaxFF reactive force fields
In AMS2022, we have a helpful scripting and graphical interface to build training data and (re)parametrize ReaxFF. Check out the new GUI tutorials and ParAMS documentation.
See also the video on tips & tricks for CMA-ES for ReaxFF parameter fitting with AMS2020.
Graphical User Interface: preparation, execution & analysis
Seamless integration with the AMS2020 graphical user interface
- Easy to set up complex systems with Packmol builder
- Define temperature, volume, and electric field regimes
- Various thermostats and barostats
- Pressure and bond constraints
- Local and remote execution, job monitoring
- Analyze changing molecular composition and reaction pathways (ChemTraYzer), track surface reactions
- Visualize local stress, local T
- AMStrain: Create and manage training sets for ReaxFF re-parametrization
Accelerating molecular dynamics: Long timescales and metadynamics
- accelerate bond breaking with Collective Variable-driven Hyperdynamics
- molecule gun and molecule sink: depositing atoms and molecules, CVD, sputtering processes
- bond boost for cross-linking polymers
- Grand-Canonical Monte Carlo: reactivity under thermodynamic equilibrium conditions
- force-bias Monte Carlo
- various free energy methods and MD analysis via the PLUMED library
Other ReaxFF features
- hybrid parallelization (MPI, openMP)
- supports molecular (0D), 1D, 2D and 3D periodic systems
- geometry optimization, non-reactive or reactive molecular dynamics
- includes all the latest ReaxFF force fields
- thermal conductivity (T-NEMD)
- well parallelized and linear-scaling: benchmark input files for ReaxFF (based on the LAMMPS PETN benchmark)
- ACKS2 charge equilibration: correct long-range charge behavior (batteries, enzymes)
- eReaxFF: explicit electrons
“The ReaxFF reactive force field: development, applications and future directions” is an excellent introduction to reactive molecular dynamics.
In the past we have given a few specialized ReaxFF workshops on parameterization and acceleration. If you are interested to host or participate in future topic-specific workshops, please let us know.