Hello users!
i want to put a unit cell of cadmium sulphide within a box of polymer chain
I started with a straight/linear polymer chain of 20 monomers,use lj potentials: i want to compress it to get a compact structure(nonlinear)
what command should i try?
i tried deform command and i got compressed linear chain but i want compact(nonlinear) chain
Any suggestion/tutorial …
thanks
Hello users!
i want to put a unit cell of cadmium sulphide within a box of polymer chain
I started with a straight/linear polymer chain of 20 monomers,use lj potentials: i want to compress it to get a compact structure(nonlinear)
what command should i try?
Why don't you just run MD for a while? It impossible to design an
equilibrated system from scratch in any case.
Axel
What do you mean by a "nonlinear" chain or structure? Do you
mean entangled polymer chains? If so, equilibrating
a fully entangled polymer system for long chains is
an art unto itself. There is a large literature on the subject.
See the fix bond/swap command in LAMMPS for a pointer
to a paper that is one method in a large field.
Steve