Related to gofr Gaussian core model fluid

Dear All,

I am trying to reproduce gofr of Gaussian core model fluid from previously reported results of paper at T*=0.04 and density*=1.2.

The g® curve matches well with reported simulation results, however in the range r=0 to 0.25 it shows different behaviour.
I have attached my rdf results in the file. Kindly check and give suggestions what can be the reason.

I have used the following input parameters

Number of Atoms 864, Box Length (x)=8.9628, rc=3.2, time step=0.05, NVT ensemble, Cal. Performed in reduced units.

Thank you.



Rdf_curve.TIF (2.01 MB)

The RDF you are showing with LAMMPS has a peak/spike at r = 0.0.

The only way that would happen is if particles were on top of each other.

Why is that happening in your model?