Molecule command

Hi, dear user,
To break the chain in my simulation (about PETG), I want to use fix bond/react command, which demands lots of topology information. It means I should also use molecule command to contain these info. But how should I write a complete and correct file with molecule command? Do you have some template files?
Thanks for help.
Dongze

Hi, dear user,
To break the chain in my simulation (about PETG), I want to use fix bond/react command, which demands lots of topology information. It means I should also use molecule command to contain these info. But how should I write a complete and correct file with molecule command? Do you have some template files?

there are TWO examples for fix bond/react bundled with LAMMPS. you find them in the examples/USER/misc/bond_react folder.
the detailed syntax of molecule files is (big surprise) documented with the documentation of the molecule command in the manual.

axel.

Hi Dongze,

Please note that molecule files are similar to data files, so you may use your favorite method for making LAMMPS data files, followed by a trivial modification.

Jake