Sorry for not attaching the datafile. I am pasting it at the bottom of my message.
Also my structure is just a sequence of connected glucose molecules in vacuum. Can you please suggest how that changes the system? DO I change the boundary conditions?
Thank you so much for the help.
DATA FILE
LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.5 o
n Fri Jun 03 13:00:45 EDT 2016
63 atoms
3 atom types
-7.500000 11.500000 xlo xhi
-0.500000 9.500000 ylo yhi
-3.500000 5.500000 zlo zhi