RDF

Because there are no atom pairs that have a distance in between them of less than 3?

0B6906D0-0F22-422C-A4B6-DF6A1C45A174.png

D8DD4624-E592-457A-A8EE-4096999155B9.png

You may have used some wrong parameters (like sigma in case of LJ). So I suggest you to change input parameters one by one and see changes happening in RDF.

D8DD4624-E592-457A-A8EE-4096999155B9.png

0B6906D0-0F22-422C-A4B6-DF6A1C45A174.png

You may have used some wrong parameters (like sigma in case of LJ). So I suggest you to change input parameters one by one and see changes happening in RDF.

very unlikely, since the remainder of the graphs match pretty well. they just are missing peaks at short distance, which are likely from excluded interactions as i mentioned before.
if potential parameters were wrong, things would look different.

axel.

D8DD4624-E592-457A-A8EE-4096999155B9.png

0B6906D0-0F22-422C-A4B6-DF6A1C45A174.png