The Alexandria Chemistry Toolkit is a software package that will derive a complete force field for molecular simulation from datasets of quantum chemistry calculations.
The paper describing this software is available at Digital Discovery 4 (2025) 1925.
The ACT manual, containing installation instructions, user and reference documentation as well as developer information is on-line here.
ACT is begin developed by
- David van der Spoel (team leader),
- Mohammad Ghahremanpour and
- Paul J. van Maaren
with contributions from
- Julian Marrades,
- Marie-Madeleine Walz,
- Julian Köngeter,
- A. Najla Hosseini,
- Kristian Kriz,
- Alfred T. Nordman
- Måns Rosenbaum and
- Oskar Tegby
In addition there are many past contributions to the GROMACS part of the code by developers from that software package.