[AMBER] 3DRISM and orientationally averaged 3D pair distribution functions

From: Brian Radak <radak004.umn.edu>
Date: Wed, 12 Mar 2014 14:34:46 -0400

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
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 radak004.umn.edu                                 :
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Received on Wed Mar 12 2014 - 12:00:03 PDT