How to generate FENE bead/spring chains from all-atom model

LAMMPS LAMMPS Mailing List Mirror
1

Dear Everyone,

I have built an all-atom model for my polymers in Material Studio. And I have done several different deformation tests in Lammps at atomistic level using "atom_style full ".
Now I want to work on "FENE bead/spring chains " model for the polymers.

I don’t know how to build FENE bead/spring chains based on the all-atom model I have from Material Studio. Is there any utility or method to do this transformation?

Thank you for any comments,

Best regards,
Lili Zhang

2

Create polyethylene molecule of desired length
Select all hydrogen atoms.
Delete all hydrogen atoms

You have a bead spring model :slight_smile: Enjoy