[lammps-users] Change of atomtype

Hi all,

I am simulating polymers (30 nos.) with two types of beads. If any two polymers come in contact, I want one of the bead types of polymers to change to a third type.

Is there a way I could do it?

Thanks in advance,

Rakesh K.

I don’t think that there is a ready to use feature in LAMMPS that can do just this.
Perhaps you can figure out a way to persuade fix bond/react to do this, even though it wasn’t designed for exactly this kind of situation.

Yes, I suppose you could define one reaction to initially switch the nearest bead to that third type. A second reaction could propagate that atom type to the rest of the chain.