Speed up of dynamic observables in coarse-grained molecular-dynamics simulations of unentangled polymers.
Coarse-grained models that preserve atomistic detail display faster dynamics than atomistic systems alone. We show that this " indirect speed up" is robust: coarse-grained dynamic observables computed with time scaled by a constant factor are in excellent agreement with their underlying atomistic counterparts. Borrowing from accelerated dynamics methods used in the field of rare events, we predict the scaling factor within 7%, based on reduced intermolecular attraction yielding faster neighbor cage escapes.
Depa
Praveen K
PK
Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
Maranas
Janna K
JK