1.2. About the Alexandria Chemistry Toolkit

The Alexandria Chemistry Toolkit (ACT) allows for global optimization of force fields for molecular simulation. That means that, in principle, a whole force field can be derived at once by training parameters to reproduce results from ab initio or density functional theory as well as experimental data when available.

The ACT software consists, at the time of writing about 107,000 lines of C++ code, of which about 35,000 lines were generated by the Mathematica ^TM software (Section Coulomb Interaction using Slater charges). In addition about 7,500 lines of Python code are part of the ACT.

The ACT was developed in the lab of David van der Spoel at Uppsala University, Sweden. A list of contributors is given on the github page of the project.