Bulk water parameters for ReaxFF


Does anybody have the proper ffield file for bulk water ?

I know Adri et al used it in their paper about water/silica interface, but I couldn’t get the supporting info.

Where can I find it ?

Thanks in advance,

David Furman, MSc. student
The Fritz Haber Research Center for Molecular Dynamics
Institute of Chemistry
The Hebrew University of Jerusalem
Jerusalem, ISRAEL

Phone: +972-8656-8909

Maybe Aidan can comment.


All the ReaxFF potentials that LAMMPS provides are listed in
potentials/README.ReaxFF. These potentials have been tested against Adri
van Duin's serial code used for the corresponding published work. The
ReaxFF water potential is not currently in the list. I suggest you either
look up the parameters in the publications plus supporting material, or
you contact Adri van Duin directly. The best way to make sure you have the
potential working right is to first run it in the serial code and then
reproduce those results in LAMMPS.