1.1. Before you begin…

This manual is a work in progress, covering the physical background of the force field development in the ACT, which is short for Alexandria Chemistry Toolkit, from potential energy functions to the molecular properties supported by the ACT, algorithms used for training, how to generate training data, installation and usage.

A pdf version of this manual is available.

Throughout this document we highlight alexandria commands like this. There are also hyperlinks in the document, both for the references and in the running text, often linking to Wikipedia.

The authors welcome suggestions for additions and improvements as well as corrections for factual errors. Please send your comments by e-mail to david.vanderspoel at icm.uu.se.

We kindly request that you cite the paper about ACT [1] and other relevant works if you use the software for a scientific publication of your own.

The ACT can be downloaded as free and open source software from Github.