General

Reactions Discovery is a three-step workflow to find possible (side) reactions from constituent molecules:

1. Reactive molecular dynamics based on the NanoReactor or Lattice Deformation

2. Network Extraction using ChemTraYzer2 and geometry optimizations

3. Product Ranking

See also

• Quickstart guide with example input file

• Reactions Discovery graphical user interface tutorial

• Reactions Discovery in Python (PLAMS)

• Frequently Asked Questions

What’s new in AMS2024?

The Reactions Discovery workflow is new in AMS2024.