[gmx-users] RDF does not reach 1 for bulk

Venkat Reddy venkat4bt at gmail.com
Tue Dec 30 06:40:36 CET 2014

Dear Gromacs users,

I would like to know why the normalized RDF data from g_rdf does not reach
1 for bulk?

As an alternative I tried using the raw data (i.e., by using the 'nonorm'
flag) and normalized the values by dividing them by  'rho*volume of bin',
which I believe is the standard method for normalization. Still I get the
trend obtained from the normalized data, where the end of the RDF curve
tapers downward, much below 1.

Kindly suggest how I could deal with this issue.


With Best Wishes
Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras

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