no_reaction_forum.zip (607.5 KB)
Dear all,
I am trying to implement the reactivity of disulfides bond exchange reactions in vitrimers -with the fix bond/react option- to reproduce the following article : Redirecting
I used LUNAR to create the pre and post reaction templates , and the map. To the best of my knowledge, I verified those files, and they looked correct. So, I think the problem is more likely coming from LAMMPS and my understanding of REACTER.
To work with the simplest and smallest system possible, I didn’t use a cross-linked box, but just a box with 4-afd molecules where I want to swap the S-S bonds in a two-step process.
However, in my simulation, nothing seems to be happening. I tried playing with the cutoff and the probability already - with no luck. I also tried an equilibration phase to make sure that the molecules were close enough to each other to react, but to no avail. Could you shed some light on why that might be? Any tips on how to fix this would be super helpful!
I linked the files of my minimal working example in a file.zip :
- Map file
- Pre_reaction_1.lmpmol
- Post_reaction_1.lmpmol
- Input for lammps
- Initial data with molecules
- Slurm (log file)
- And the mechanism from the article (image)
I am using LAMMPS (29 Aug 2024 - Update 2).
Thank you very much in advance for your time and support.