[gmx-users] rdf doesn't tend to unity
ester.chiessi at uniroma2.it
Mon Sep 12 13:31:28 CEST 2005
I calculated the MD of a polymeric network in SPC water. I was very
surprised when I found that the rdf between the oxygen atoms of the polymer
and the water oxygen atoms doesn't reach the value of 1 at high r values.
The g(r) remains lower than unity and tends to 0.87.
I could expect a value higher than 1, eventually for inhomogeneity, but not
Can this result have a physical meaning or is it an artifact?
If there is a lower density at long distances, respect to the average
density in the system, it should be some r interval where g(r) becomes
higher than unity. Is it correct?
I used pbc=full for the trajectory calculation, as polymer chains are
covalenty linked to their periodic images.
Thanks in advance for any suggestion or comment.
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