[lammps-users] Question about Reax

Dear steve:

I’ve been trying to start a simulation with reax.I found that the ffield.reax file had Si and Al in February last year.But they have disappeared in this file now.

What is the reason?…I want to start a simulation with Al and Si in Reaxff…so…I am confused about this matter…

Best wishes!!

Wang XinHai

Ask Aidan about this - I think there were issues with
the params, though not with the ReaxFF implementation
in LAMMPS itself. athomps at sandia.gov


2010/1/6 <[email protected]>:

Al was never included in the LAMMPS ffield.reax. Also, the parameters for Si
were not particularly good, and so we took them out. If you wish to get a
good parameter set for these elements, I suggest you contact Bill Goddard or
Adri van Duin directly.