This mini project adds infrastructure to GROMACS to support new kinds of simulations, guided by restraints derived from other data such as Cryo-EM, and/or retrospectively observing how well simulations conform with such data (when not guided).

Though Cryo-EM data is being used here to evaluate the technique, the infrastructure for efficiently retrieving atom information during simulation runtime will be applicable to any type of external input about a system, from small-angle x-ray scattering (SAXS) and small-angle neutron scattering (SANS) to secondary structure information, etc. The code is already being used (in alpha-testing) researchers from Polytechnical University of Gdansk.