[Question]

Is it possible to discuss the orientation of the main chain of chiral polymers one to the others in aggregate states using MD?

I often hear it is difficult to calculate oligomer/polymer aggregate but I am wondering even making the system smaller it is still impossible or not.

Following information includes smallest system I have in my mind since I can use oligomer (~10-mer) in experiment.

[Size of the system]

1) One repeat unit of the oligomer/polymer contains 8-12 heavy atoms and 16-24 hydrogens, so 24-36 atoms/repeat unit.

2) Each oligomer/polymer shoud be around 10-20 mer and has chiral side chain.

3) 3-10 oligomer/polymer chains in the system.

[Purposed property]

What I want to see is the chirality of higher order structure (say orientation of the main chain of polymer one to the others in aggregate).

I am panning to confirm the simulated result by either calculating circular dichroism spectrum or use exciton chirality method followed by comparison with experimental data.

[Module]

We have Forcite Plus but not Mesocite.

Thank you for your consideration.