Files
lammps/examples/relres

The input script in.22DMH.relres provides an example of a molecular
simulation using the Relative Resolution (RelRes) algorithm.  In this
example, 2,2-Dimethylhexane is the molecule in focus. This script
uses the data file Data.22DMH.in.relres, which consists of 8000
molecules. It also generates the RelRes potential for the selected atom types.

The input script in.22DMH.respa demonstrates the use of the lj/relres pair
style with r-RESPA applying multi-timestepping between the appropriate atom
types (using a hybrid pair style configuration).

The input script in.22DMH.real demonstrates the use of the lj/relres pair
style with real units (the data file Data.22DMH.in.real). It performs
a set of molecular simulations with different switching distances. Finally,
it performs a molecular simulation with the lj/smooth pair style, allowing
comparison of the thermal characteristics and the running time between the
RelRes and the conventional approach.