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orbeckst / gridcount

DEPRECATED and UNSUPPORTED. gridcount is an analysis tool for Gromacs that creates 3D (number) densities from molecular dynamics trajectories. Typically, this is used to look at the density of water or ions near proteins or in channels. It provides tools to generate the 3D map in portable formats, 2D cylindrical averages and 1D linear averages ("density profiles").
http://sbcb.bioch.ox.ac.uk/oliver/software/#gridcount
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calculation of RDF in a_ri3dc is not radius-weighted #1

Open orbeckst opened 12 years ago

orbeckst commented 12 years ago

I noticed that the rdf calculated by a_ri3Dc is not weighted by radius so it calculates this:

P(r) = 1/Lz 1/2pi  Int dphi dz n(r,phi,z)

not 

P(r) = 1/Lz 1/2pi r Int dphi dz n(r,phi,z)

(A Ghavami via email)