[gmx-users] g_rdf: angle dependence and normalization
vargiu at sissa.it
Sun May 22 12:05:22 CEST 2005
I have a problem with g_rdf. I want to calculate it for a set of atoms
in the minor groove of DNA, but the way g_AB(r) is implemented in the
code is only "symmetrical", and moreover g_AB(r) is normalized with
respect to the average density of particles B within a sphere centered
in A. This way is useless for my purposes, so I tried to look at the
code, but ... I don't know C...so I ask if:
1) there is a simple way to remove the normalization, so it will be
possible to calculate the number of water molecules by integration of g(r)?
2) there is some implementation of a g_rdf in a angle-dependent way?
Thanks in advance!
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