[gmx-users] g_rdf: angle dependence and normalization

Attilio vargiu at sissa.it
Sun May 22 12:05:22 CEST 2005

Hi all,

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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