I am looking for software capable of performing molecular dynamic predictions given input spectra (i.e. taking various spectra and using them to predict molecular structures over time). Is GROMACS capable of performing this type of function?
To the best of my knowledge, GROMACS is not inherently designed to take spectral data (such as NMR, IR, UV/Vis, or mass spectrometry spectra) and incorporate it into the simulation. Instead, it requires an already determined molecular structure as input.