Construct crystalline polymer with EMC

EMC
1

Hello guys!
I have made single linear polymer (PTMO) with emc. Code is shown below

But, I want to construct crystalline polymer structure which has regularly piled-up single linear PTMO.
Is it possible to construct it by using EMC or need to use another program?
Thank you

#!/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
2

You can make a monomer containing 2-3 units and then replicate in the direction you want.

3

Thank you for reply!

But I didn’t understand some of your message.

It is possible to make regulary-replicated monomer system with emc code?
(If possible, please tell me that command)

or just use monomer output and use other program? (ex. lammps)

4

Just make a molecule with 2-3 monomers, to find out all the atom types, bonds, angles, dihedrals, and forcefield parameters, then manually make the geometry (PTMO geometry is fairly simple) with a orthogonal unit cell. After that you can just replicate using ovito or any other software.

5

I can solve the problem based on your suggestion. Thank you!