|From:||Ray Shan <rshan@...1795...>|
|Date:||Sat, 25 Nov 2017 01:07:54 +0000|
There is a mol_fra.c in LAMMPS_DIR/tools/reax that analyzes output files from fix reax/c/bond. Note the output file name of fix reax/c/bond must be “bonds.reax” for mol_fra.c to read. But I believe you will see similar results as you did with fix reax/c/species.
Why can’t you use fix reax/c/species for Pt-based simulations? Have you tried to reduce the bond order cutoff of Pt-* so that the Pt substrate does not appear as one huge molecule?
On 11/23/17, 1:17 AM, "sheng wu" <ws930819@...24...> wrote: