January 5, 2023, 6:09am
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?
Hydrogen *H, 1,TMO:2
Hydroxy *O, 1,TMO:1
TMO *CCCCO*, 1,TMO:2
poly alternate 1
You can make a monomer containing 2-3 units and then replicate in the direction you want.
January 11, 2023, 7:25am
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)
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.
January 18, 2023, 6:22am
I can solve the problem based on your suggestion. Thank you!