The cutoff radius used when calculating the radial-distribution function (RDF) histogram is currently equal to the cutoff for pairwise force interactions. This may be too small for some applications, so it might be necessary to increase it later.
For efficiency reasons, the RDF is calculated by binning radial separations of atoms in the neighbour list during FORCECELL, since the naive RDF calculation scales as N^2. If we want a larger radius, then we'll have to either increase the force cutoff radius RCUT or pull the RDF calculation outside of the neighbour list (which could be expensive).
The cutoff radius used when calculating the radial-distribution function (RDF) histogram is currently equal to the cutoff for pairwise force interactions. This may be too small for some applications, so it might be necessary to increase it later.
For efficiency reasons, the RDF is calculated by binning radial separations of atoms in the neighbour list during
FORCECELL, since the naive RDF calculation scales as N^2. If we want a larger radius, then we'll have to either increase the force cutoff radiusRCUTor pull the RDF calculation outside of the neighbour list (which could be expensive).