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Journal Article

Rigid-body formalism for simulating macromolecules


Ejtehadi,  M. R.
MPI for Polymer Research, Max Planck Society;


Everaers,  R.
MPI for Polymer Research, Max Planck Society;

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Ejtehadi, M. R., & Everaers, R. (2002). Rigid-body formalism for simulating macromolecules. Computer Physics Communications, 147(1-2), 339-341.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-6573-D
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. (C) 2002 Elsevier Science B.V All rights reserved.