INAQS, the "Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent", allows one to run gas-phase or solvated (QM/MM with electronic embedding) dynamics using GROMACS for the dynamics and Q-Chem for the electronic structure. We support Born Oppenheimer MD on ground or excited state surfaces and Fewest Switches Surface Hopping with optional decoherence.
For an overview of INAQS and its capabilites, see our Q-Chem Webinar; note that INAQS was renamed from GIFS at publication.
INAQS is relatively decoupled from Gromacs and is invoked via shared library.
See the build instructions in docs/installation.rst
INAQS is developed as a collaboration between the University of Pennsylvania and the University of Groningen. Work in the Netherlands is led by Dr. Maximilian Menger (m.f.s.j.menger@rug.nl) and in the United States by Dr. Vale Cofer-Shabica (valecs@sas.upenn.edu).
If you use INAQS, please cite this repository; two papers are in preparation and we will update once they have been submitted.