Hello @jrgissing and lammps community, i am using bond react command for the crosslinking of polymers in the data file i have three reaction types the two types of reaction is going will while the third. one is remanning incomplete as shown in figure.
the following is my attached file
any help will be highly appreciated
thank you so much
LAMMPS8.zip (79.9 KB)
have you tested that reaction on a simple system, using a small molecule and just that reaction step?
thank you so much respected sir, yes teacher i tested for single reaction and make many changes but still the issue is not solved.
thank you so much sir.
can you please post those files for a small system with just that one reaction?
it looks like the second reaction is not happening because there is always a nonreactive atom of type 2 closer to the initiator atom of type 7 than the reactive type-2 atom. should not the oxygen that was part of the epoxide ring change atom type after the ring opens? if not, you could use different initiator atoms for the second step. for example, using molecule template atom IDs 9 and 15 for the initiator atoms results in the second reaction happening as soon as possible
