We present a new adaptive resolution technique for efficient particle-based
multiscale molecular dynamics (MD) simulations. The presented approach is
tailor-made for molecular systems where atomistic resolution is required only
in spatially localized domains whereas a lower mesoscopic level of detail is
sufficient for the rest of the system. Our method allows an on-the-fly
interchange between a given molecule's atomic and coarse-grained level of
description, enabling us to reach large length and time scales while spatially
retaining atomistic details of the system. The new approach is tested on a
model system of a liquid of tetrahedral molecules. The simulation box is
divided into two regions: one containing only atomistically resolved
tetrahedral molecules, the other containing only one particle coarse-grained
spherical molecules. The molecules can freely move between the two regions
while changing their level of resolution accordingly. The coarse-grained and
the atomistically resolved systems have the same statistical properties at the
same physical conditions.Comment: 17 pages, 11 figures, 5 table