AMBER force field parameters of 160 organic molecules for MD simulations using GROMACS

General AMBER force field (GAFF) parameters are provided for 160 organic molecules including drugs, natural products, and steroids, which can be employed without further processing in molecular dynamics (MD) simulations using GROMACS. The parameters were determined based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. For each molecule a coordinate file of the three-dimensional molecular structure, the topology and the parameter file are provided. The applicability of these parameters was demonstrated by MD simulations for each of these molecules