Fitting ReaxFF force field parameters with CMA-ES

In AMS2022 we have much improved tools to help you with ReaxFF parrametrization. Make sure to check out the new ReaxFF Parametrization tutorials: www.scm.com/params
A video introduction to the new Parametrization interface:    • AMS & Science 2022 #3 - Parametrize R...  

In this video, learn some tips & tricks from our expert Tomas Trnka on using CMA-ES in the Amsterdam Modeling Suite 2020 to (re)fit reactive force fields (ReaxFF).

The ReaxFF refitting tutorial: https://www.scm.com/doc/Tutorials/Adv... includes a link to the training data (CMA-ES-FIT.zip) Tomas uses to start the demo at 4:14
After unzipping, you can open params in training_data from ADFtrain (train in the SCM menu).

For running the CMA-ES optimizer and some of the analysis tools, you need to run from the command line. This is also easy on MacOS and Windows, by using the Terminal cq Command-Line menu item from Help in the GUI: https://www.scm.com/doc/Scripting/Get...

See also force field editing with ADFtrain tutorial: https://www.scm.com/doc/Tutorials/Adv...

This is the seventh in our series of demonstrations with live Q&A chat by experts. We will continue after the summer. Join our webinar mailing list to get notifications about future videos and webinars by SCM and external experts: https://www.scm.com/news/advanced-app...

Please let us know if this tutorial was useful down below, feel free to ask any questions, and tell us what you are interested to see next!

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