Generic Adaptive Resolution Method for Reverse Mapping of Polymers from Coarse-Grained to Atomistic Descriptions

In this paper, we
propose a new generic approach for reverse mapping
from coarse-grained to atomistic scale based on the adaptive resolution
scheme (AdResS). In AdResS simulation, two spatial domains, modeled
at two different scales, are brought together in a concurrent simulation
by defining a hybrid region where particles can switch representation
from one model to another. We use AdResS as a central part of a reverse
mapping algorithm from a different perspective by treating the whole
simulation box as a hybrid region and changing the resolution as a
function of time during the course of a molecular dynamics simulation.
The proposed method depends only on a single parameter that controls
the reverse mapping process and it is independent of atomistic and
coarse-grained force-fields. We performed a reverse mapping of three
different systems, simple molecules (dodecane), polymer chains (polyethylene)
and ring molecules (trimethylol melamine) with a degree of coarse-graining
ranging from two to ten heavy atoms. The conformational and dynamical
properties of the reconstructed systems are in excellent agreement
with the reference atomistic simulation.