How to replace parameter file for isomerization reaction

LAMMPS LAMMPS General Discussion
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1

Dear lammp’s users,

I am simulating isomerization reaction, which involve bond breaking/formation in same molecule. So for the molecule after isomerization I am considering a different parameter file. But the problem is how I can replace the old parameters file with the new one (for after isomerization molecule)? The dump_read command allowing to read the latest coordinates, but how I can add new parameters for these newly generated coordinates?

Many thanks & kind regards!

2

You cannot add parameters (or rather atom, bond, angle, dihedral, and improper types) later.
You need to reserve space for them at the very beginning of the simulation and assign parameters as well. This is a hard requirement of LAMMPS.