Date: Thu, 10 Apr 2014 23:08:49 +0100
Hi All
I am getting some unusual rdf starting at zero distances of ion which is
wrong and I think could be an averaging problem. Here is a single frame
command. (and plot attached)
reference test.nc 10
trajin test.nc 10 10
radial rdf.dat 0.1 10 :WAT (:484,441,382,213>.100&.Cl-) volume
Actually this should give me an average RDF for all the Cl- ions which are
100 Ang. distance far from COM of :484,441,382,213. There should be no RDF
values below distance 2 or so. But when I test the same with some
individual Cl- ions (>100 Angs) with masks like this for individual ion:WAT
:3740, I don't get any such RDF near distance zero which is correct.
So I think there is some averaging bug?
Thanks
Jiomm
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