The Alexandria Chemistry Toolkit or ACT for short, is a package to optimize force fields for molecular simulation. The software can also be used to do gas-phase molecular dynamics simulations, normal mode analysis and second virial calculations. The open-source source code can be found here github page.

The user and reference manual can be found here.

This documentation generated by Doxygen is (mostly) extracted from the source code, and provides documentation for understanding the source code. The documentation can be generated with different levels of details. This documentation has been generated to include all documentation, including internal functions and classes used for internal implementation purposes.

The main audience for this level of detail are people who want to understand detailed implementation of some area, or try to find some specific function within the library.

This software is based on the GROMACS simulation engine, but it does not provide code to do actual simulations. Please see www.gromacs.org for information on GROMACS.