Hi users!
I constructed single PTMO polymer using EMC
polymer.esh code is shown below
#!/usr/bin/env emc_setup.pl
# Options
ITEM OPTIONS
project PTMO
replace true
field trappe
density 0.01
temperature 0.1
number true
focus true
build_dir .
shape 3
ITEM END
# Groups
ITEM GROUPS
Hydrogen *H, 1,TMO:2
Hydroxy *O, 1,TMO:1
TMO *CCCCO*, 1,TMO:2
ITEM END
# Clusters
ITEM CLUSTERS
poly alternate 1
ITEM END
# Polymers
ITEM POLYMERS
poly
100 TMO,5,Hydrogen,1,Hydroxy,1
ITEM END
But I want to make crystalline PTMO using EMC which is mentioned in this paper
Lempesis, Nikolaos, Pieter J. in ‘t Veld, and Gregory C. Rutledge. “Atomistic simulation of the structure and mechanics of a semicrystalline polyether.” Macromolecules 49.15 (2016): 5714-5726.
(https://pubs.acs.org/doi/full/10.1021/acs.macromol.6b00555)
Is there some option to do this process in EMC?
Or to make crystalline structure of PTMO, it is necessary to use periodic boundary condition and optimize it using lammps?
Thank you for patient!