Reaxff/species wrong output

Dear Lammps users,

I am trying to use the fix reaxff/species. However, when a molecule got out of the box, it could not identify the whole molecule and split the species in two. It is even more strange that the bond orders obtained in the bonds.dat file are good.

Am I missing something?

Best regards, Matth

Hi Matth
It would preferable you give us your full fix reaxFF/species, but if not done, you can use the keyword “element” which use “default” values of cutoff lengths and bond orders. It seems there is no such trouble with this use of the fix reaxFF/species command.

Hi all,

Problem solved. It was a compatibility issue between coordinates that I was extracted from AMS software through files.