Bond/react usage problem in the latest lammps version

LAMMPS LAMMPS General Discussion
1

Hi there,

I’m having some problems（The chemical reaction did not trigger） with the bond/react command in the latest lammps version (23Jun2022_update3). But chemistry triggers normally on older software versions (29Oct20). The input file is as follows.

Anyway, thank you all so much for your time and help.

Zilin

data_2chp.gro2lam (17.0 KB)
in.lmp (1.2 KB)
rxn1_stp1.map (295 Bytes)
rxn1_stp1_post.data_template (2.2 KB)
rxn1_stp1_pre.data_template (1.9 KB)

2

I would be surprised if those reaction templates worked with a previous version. It looks like you are missing hydrogens on template atoms 4 and 14

3

This problem has been solved. :grinning:

Thank you, Mr. Gissinger