/AutoMeKin

Automated discovery of reaction Mechanisms and Kinetics

Primary LanguageShellMIT LicenseMIT

Automated Mechanisms and Kinetics (AutoMeKin)

License: MIT Open In Colab Sylabs - AutoMeKin DOI AutoMeKin - SOURCEFORGE

This is the official repository of the automated reaction discovery program AutoMeKin1.

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AutoMeKin (formerly tsscds) has been designed to discover reaction mechanisms in an automated fashion. Transition states are located using MD simulations and Graph Theory algorithms. Monte Carlo simulations afford kinetic results. The only input is a starting structure in XYZ format. The method is described in these two publications: 1 2.

Our custom version of MOPAC is built-in, and the following quantum engines are interfaced with AutoMeKin: Entos Qcore and Gaussian (G09/G16).

Content

Installation and documentation

Verify if your version is up to date here
The installation instructions and much more are detailed here

Simple example in Colab

You can have a look at this Notebook to install it, test a simple example and more...

This second Notebook can be used to try some further tests.

Web site for submitting simple examples

You can also test our web site, where you can submit a simple example.

Footnotes

  1. For enquiries please contact: emilio.nunez@usc.gal ↩