Rigid-body formalism for simulating macromolecules Original Research Article

In our work we aim at developing a model where macromolecules are represented on a mesoscopic level as an assembly of rigid bodies which interact via arbitrary bonded and non-bonded interactions. For the non-bonded interactions we use a variant of the Gay–Berne potential, while the bonded interactions are split into an orientational part and a harmonic bond between two arbitrary points in the respective material frames.