Ring-opening reaction using REACTER

LAMMPS
1

data_label.data (2.7 MB)
1pre.moltemplate (4.5 KB)
2pre.moltemplate (6.6 KB)

in.react (1.8 KB)

1pos.moltemplate (4.4 KB)
2pos.moltemplate (6.6 KB)

HI Sir:

 I wanted to simulate ring-opening (DOX) reaction using REACTER, but there is no any reaction, the simulation can work normally. my input file has uploaed, could you please help me cheack ?

                                                                            best wishes
2

What have you tried so far, in terms of troubleshooting?

Also, before posting, you should ask yourself a couple questions. Have I included the LAMMPS version? If I am posting files, am I including all files needed to run the simulation?

3

Thanks for reminding,
Lammps version: LAMMPS (22 Dec 2022)
The missed map files have also uploaded,
According to my reacter experience, when the atom type in data file are not consistent with 1pre.map, there is no any reaction but can work normally, now, I have checked the atom types between that data file and map file, which are same and same order, could you please help me check these files ?

1.map (219 Bytes)
2.map (326 Bytes)

4

One issue may be that your initiator atom types are already bonded to each other. You could try using the ‘molecule inter’ keyword. However, this will require distinct molecule IDs, unlike your current data file, which you should be able to correct with ‘reset_atoms mol all’.