Proximal Radial Distribution Function

User discussions
1

GROMACS version: 2020.6
GROMACS modification: No
I would like to do some pRDF analysis on my peptides. I would like to know if this is possible with gromacs or if I can add some specifications doing RDF analysis.
(rdf_analysis | GENESIS)

Thank you in advance!!
Deborah

2

I guess the -surf mol option of gmx rdf does what you want, but I didn’t even now this existed, so I haven’t tried this.

3

I’m very late to the thread (found it by googling these distribution functions), but would like to point to the https://m3g.github.io/ComplexMixtures.jl package, which provides very general tools for understanding the structure of complex solute-solvent interactions. It is compatible with Gromacs trajectories. I hope it is useful for the community.