The procedure is as follows. It starts with an atomistic structure that provides information about the sequence of the fragments and the initial structure. The latter is obtained by mapping the atomistic molecules to their coarse-grained representation. Bonded and non-bonded interaction parameters of isolated fragments, determined previously, were assigned to the corresponding fragment parts of the macromolecular structure. Bonds, angles, and proper dihedral angles between fragments are automatically determined based on the connectivity of the fragments. However, parameters for these bonded interactions are missing and have to be determined based on a reference. Therefore, atomistic simulations of the macromolecular structures were conducted. To minimize further parametrization effort, (non-iterative) DBI was used to estimate the parameters for bonded interactions between the fragments. For angles that were involved in a dihedral angle potential, restricted bending potentials were used, to avoid numerical instabilities.