Dear everyone,
I have one question which puzzled one for a long time:
Is it possible to create cross-linked polymer structure just based on lammps? or we must employ some other software?
Thank you very much in advance!
Best wishes and happy new year!
yancheng
Dear Yancheng:
The easiest way to create a cross-linked structure is to do it outside of LAMMPS. LAMMPS has the ability to create and delete bonds, but then you’ll have to deal with the leftover atoms when you create the cross-link. (If you’re trying to simulate an essentially non-reactive system, it’s probably safer to do it yourself.)
–AEI
Ahmed, thank you very much for your kindly reply.
If we generate the initial structure outside lammps, could you give me some suggestion in more detail?
thanks,
yancheng
Ahmed, thank you very much for your kindly reply.
If we generate the initial structure outside lammps, could you give me some
suggestion in more detail?
just write/program a tool that builds the structure
and then adds the bonds to your linking. there are
many ways to do this and it also heavily depends
on what kind of system you are working on.
if you only talk about a "cross-linked polymer",
how can you expect somebody to give you
a "detailed" suggestion?
axel.
Yancheng:
In addition to Axel’s advice, you could also look up the lammps-users mailing list as well as the LAMMPS site for how others have set up simulations of cross-linked polymers.
–AEI
Thank you very much axel and Ahmed, I will follow your suggestions.
best wishes,
yancheng
You can also look at fix bond/create which
can be used to cross-link simple bead-spring
polymers in a random manner.
Steve