charge assignment in bond/react

Hi Jake,

after reading the email again, I realized I understood sth wrong before. Basically that is exactly what happened. The atom I want to change charge is just two bonds away from the edge atoms. As for this atom I don’t need to change the type I was assuming I could change the charge. Probably I’m just going to use a script to post process the created data file afterwards.

Thanks for the info.



Hi Wolfgang,

I am realizing the usefulness of updating all charges. Adding this option is a quick fix; I will submit a pull request to the LAMMPS Github tonight.