Discover Reaction Pathways and Side Products
- Run a Reactions Discovery workflow from the AMS graphical interface
- Generate plausible reactions with NanoReactor or Lattice Deformation MD
- Choose the AMS engine and reactive MD settings
- Extract reaction networks with ChemTraYzer2 and geometry optimizations
- Rank products by kinetic and thermodynamic criteria
- Inspect products, reaction networks, and individual MD simulations
- Automate Reactions Discovery with Python and PLAMS
- Build and inspect reaction networks with ACE
How Reactions Discovery works
- Start from reactants: provide the molecules that define the chemistry space.
- Explore reactive events: use NanoReactor or Lattice Deformation MD to trigger bond breaking and bond formation.
- Extract the network: ChemTraYzer2 identifies species and reactions from the reactive MD trajectories.
- Refine and rank: products are optimized and ranked using kinetic cost and thermodynamic stability.
Reaction discovery in AMS
Reactions Discovery is the forward-exploration workflow: start from constituent molecules and ask which reactions or side products may form. ChemTraYzer2 is the analysis tool: start from an existing reactive MD trajectory and extract the reactions that occurred.
For targeted elementary steps, use PES Exploration, NEB, or Reaction Boost. For broader side-product screening, use Reactions Discovery first, then refine promising paths with higher-level AMS calculations.
