It is possible to do this but I haven’t personally written anything for full spherical orientational averaging. I do have code for cylindrical averaging. Contact me directly if you would like a copy.
Tyler
On Mar 12, 2014, at 11:34 AM, Brian Radak <radak004.umn.edu> wrote:
> Is it possible to get orientationally averaged pair distribution functions
> from rism3d.snglpnt? By this I mean:
>
> g(r) = (1/(4pi)) int dW g(*r*)
>
> where W is the solid angle and g(*r*) is the 3d pair distribution function
> from --guv on the command line (I think that normalization is correct).
> This is essentially a series of surface integrals, but I'd rather not write
> code to do them if I don't have to.
>
> Ultimately what I want is the effective cutoff where the density of some
> species is equal to the bulk.
>
> Thanks,
> Brian
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
> University of Minnesota - Twin Cities : Center for Integrative
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> radakb.biomaps.rutgers.edu
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Received on Wed Mar 12 2014 - 13:30:02 PDT
