Problem in Pt cluster

Hi everyone,
I am doing research about Pt catalyst using ReaxFF. The data file is created in VMD. Something confused me a lot. When i calculated in lammps, the Pt cluster always dispersed into many single atoms. But the Pt cluster is supposed to be linked as a ball according to other literature. So i am wondering is the data file incomplete for the bond information or something else? Thanks a lot.
Dandy Bootman

ffield-Pt-Ni-C-H-O.reax (12.1 KB)

in.Pt (1.41 KB)

pt.data (35 KB)

Hi everyone,
I am doing research about Pt catalyst using ReaxFF. The data file is created
in VMD. Something confused me a lot. When i calculated in lammps, the Pt
cluster always dispersed into many single atoms. But the Pt cluster is
supposed to be linked as a ball according to other literature. So i am
wondering is the data file incomplete for the bond information or something
else? Thanks a lot.

no, just set your thermo output to a smaller number and you see that
your starting configuration just has very high potential energy, which
will turn into kinetic energy, i.e. temperature. like over 100000
Kelvin.

this usually means either a bad geometry, or a bad force field or
incorrect parameter assignment.

axel.