Reaction TrajFinder

Reaction TrajFinder is an ORCA output file post-processor that extracts energy data to produce a reaction pathway of least activation energy between two points. It works only on 2D bond distance scans. It is not meant to replace conventional MD simulations, but serves to add on to ORCA's existing geometric optimizer.

Usage

1. Drag and drop ORCA output files (suffix .out) into the website. These files must contain a 2D scan of two bond distances, specified in the input file. We do not support 3D bond scans, as it would require a 4D visualizer!
2. Click the Parse all unparsed files button or the → to parse specific files. If they show up in red then there was an error parsing them.
3. Select certain nodes in the visualizer to see their energy level and bond distances. Furthermore, you can see the optimized geometric structure at that point.
4. Setting one node as the reaction start and another as the reaction end, you can view an optimized trajectory with minimum peak energy and length in the path viewer.
5. Opening the molecule viewer allows you to see the structure as it transitions through the reaction.

Want to try it out? Here's a sample file. It may take a while to upload.

Development

Reaction TrajFinder uses NodeJS + Typescript + Vite + React + Tailwind and web workers.

To run locally:

1. Install NodeJS and NPM.
2. Run npm i at the root of this project.
3. Run npm run dev at the root of this project.
4. Navigate to the printed address.

To build:

1. Follow run steps up to step 2.
2. Run npm run build at the root of this project.