Hi all
I am using LAMMPS for the molecular dynamics study of polymer nanocomposites. But I am unable to make a proper initial datafile, so that the equilibration gives a random polymer network with nanopaticles embedded in it.
What would be the best way to create polymer network in LAMMPS?
Thank you
Jeeno Jose
That’s not really a LAMMPS Q. How to create
initial system with equilibrated polymers and nano-particles
is a pre-processing task for a builder. See the Pre/Post
processing doc page on the web site for various tools
which might help.
You can look at these commands in LAMMPS which might help:
fix bond/swap = good for equlibrating long, simple chain polymers
fix indent = with a variable you can grow a void into a system,
then insert a single particle in the void
Steve
Dear Jeeno,
Building those initial configurations will be one of the hardest parts of your project. It is not an easy task and definitely not something that can be answered by the mailing list. You should look at the literature to see what other people have done. It will definitely involve a good amount of scripting. If I am not mistaken, the generation of melts has been discussed previously in this list. Maybe that is a good place to start.
Salo