Hi,
I am trying to simulate a polymerization process using bond/react command. In my case, each monomers have 2 reacting sites but i need, for one certain pair of monomers, after the first reaction between them (regardless of which reaction site is involved in that reaction),their other reaction site to become inactive (only) between those 2 specific monomers, i.e. at the end of the simulation, each two monomers to be connected by one bond at most, despite each monomer having 2 reaction sites.
Is this possible using tools already implemented within Lammp’s bond/react command. @jrgissing
@jrgissing
Thanks for the prompt reply.
so given the condition that there are no edge atoms in molecule templates, by default, immediately after the first reaction between two monomers and the creation of the first bond, they will no longer be reactive towards each other for the rest of the simulation regardless of how many other active sites they might have, no matter how close those active sites get.am i right?
PS. Just curious to know if there is a way to do the opposite. i.e. if one wishes to keep activity of other active sites of the two monomer, “towards each other” intact during the rest of the simulation so they might get connected by more than just one bond at the end of the simulation. is there a solution for this scenario in the current implementation of bond/react command too?