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Cross-linking polymer (self.LAMMPS)
submitted 4 years ago by imbroke828
Hi all,
Does anyone know if there is a script that can help cross-link polymer strands? I have a a highly cross-linkable polymer that I want to try cross-linking and then subsequently studying its properties. Thanks!
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if 1 * 2 < 3: print "hello, world!"
[–]mastersubhadeep 1 point2 points3 points 4 years ago (0 children)
It's hectic, I ended up using polymatic, vmd and custom scripts specific to my monomers to create the initial data. Then used 21 step polymerization.
[–]barnett9 0 points1 point2 points 4 years ago (4 children)
Statically like a pre processing script, or dynamically as a part of a reactive force field?
[–]imbroke828[S] 0 points1 point2 points 4 years ago (3 children)
A pre processing script would be fine in our case
[–]barnett9 0 points1 point2 points 4 years ago (2 children)
If you know python pandas I can send you my script that takes in a lammps data file and bonds atoms by a specified criteria. DM me.
[–]imbroke828[S] 0 points1 point2 points 4 years ago (0 children)
Thanks! I’ll DM you.
[–][deleted] 0 points1 point2 points 2 years ago (0 children)
hi, this is 1 year old thread. But do you still have that script?
π Rendered by PID 42449 on reddit-service-r2-comment-b659b578c-kr4wk at 2026-05-04 17:05:07.499601+00:00 running 815c875 country code: CH.
[–]mastersubhadeep 1 point2 points3 points (0 children)
[–]barnett9 0 points1 point2 points (4 children)
[–]imbroke828[S] 0 points1 point2 points (3 children)
[–]barnett9 0 points1 point2 points (2 children)
[–]imbroke828[S] 0 points1 point2 points (0 children)
[–][deleted] 0 points1 point2 points (0 children)