Hi All,
I am using REAXFF to simulate a Calcium-silicate-hydrated system (CSH) which consist of Ca/Si/H/O.
The problem that when I am calculating the Radial distribution function (RDF) it gives me two peaks at 2.24 and 2.62 instead of only one peak at 2.4. I tried to calculate the RDF using another force field (CSHFF) In LAMMPS and it gives me only one peak which is correct. So; I thought it might be something related to the force field , but then I tested the same system using REAXFF in GULP which is also gives me only one peak similar to that I got from CSHFF. I think that I am doing somethin wrong in my input file. so I attached it. Could you please suggest why this might happen.
Thank you!
in.T14 (1.4 KB)