Hello everyone, I tried to simulate a cross-linking reaction, wrote the corresponding template,and found that the program works fine, but from the results it looks like this reaction is not happening, please can you point out the error and give me some suggestions, thank you all!
BPO-NR.in (926 Bytes)
BPO-NR.map (724 Bytes)
NRBPO.data (115.4 KB)
output (7.1 KB)
post.txt (13.6 KB)
pre.txt (12.7 KB)
What troubleshooting steps have you tried so far? Suggestions include making sure that two initiator atoms of the correct type are close enough in the simulation, and that all simulation atom types in the reaction site match the pre-reaction template.
P.S. It will also be helpful to include the LAMMPS version you are using.
Hi, I write the new atom types in the pre.txt and post.txt to the data file. When I first started to learn Fix bond/react command, I often get the error “WARNING: Fix bond/react: Atom affected by reaction rxn1_stp1 is too close to template edge “So I tried to space the edge atoms 3 atoms away from the reaction atoms, and now there is no error, but the reaction doesn’t happen.
The version of lammps I am using is 19Nov2024-lammps
Your pre-reaction template does not match what you drew, nor what is in your data file. Instead, your pre- and post-reaction templates are currently the same, in terms of bond connectivity.