Reaxff simulation

Dear All,

I want to run a Reaxff simulation of water model from the following article:

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

I have all the force field parameters. How to incorporate these parameters to run a simulation (how to make a file so that LAMMPS can read these parameters).

Please help me to sort out this problem.

Thanks

If you look in the reaxff example directory on the LAMMPS source page, it has an example of what the ReaxFF input files (and force-field parameter files) should look like.

Hope that helps.

You probably should ask Adri van Duin how to do this. You can reach him at acv13@…122….

Also, you will need to know which code to use. It’s not clear from the paper whether or not the simulation was done using the ACKS2 charge equilibration method.

If it was, the force field in which you were interested is not presently useable in LAMMPS.

Jim Kress