REVLD: A coarse-grained model for polymers Original Research Article

A new model for polymers is presented. REVLD (Rigid, Excluded Volume, Langevin Dynamics) is similar to the coarse-grained, bead spring model for linear chains except that the inter-bead distance is rigidly constrained instead of using an inter-bead potential to encapsulate the connectivity. Static and dynamic results support that REVLD accurately reproduces the single-chain behavior of real polymers known from experiment, theory, and published data from existing models. Additionally, a time step can be used that is at least comparable to simulations using a FENE potential without introducing any computational overhead for accessing longer time scale modes. REVLD, and more simply the idea of using constraints in Cartesian coordinates for large simulations, was made computationally viable through the recent development of the algorithm MILC SHAKE. We expect it to improve established techniques and aid in the development of new models of import to large scale simulations that were not practicable before.