Dear George,
thank you very much for your opinion. It seems to make sense, indeed.
Kind regards,
Szymon Zaczek
2017-12-04 16:28 GMT+01:00 George M. Giambasu <giambasu.gmail.com>:
> >From what I understand about RDFs, if they are properly normalized,
> their values should be very close to 1 when the distance is
> approaching infinity.
>
>
> This is true only if you compute RDFs that involve solvent particles. As
> you approach "infinity" the solvent distribution will stop being
> influenced by interaction with the solute and will approach their bulk
> value, ie the normalized RDF (g(r)) will approach the value of 1.
>
> I think you what you obtain from your analysis is correct: as you go to
> larger and larger distances you see zero population for the residues of
> interest because, simply, there are no protein residues that are so far
> away. (this is true, of course, if using the minimum image convention)
>
>
> George
>
>
> --
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Dr. George M. Giambasu
> Rutgers, The State University of New Jersey
> 174 Frelinghuysen Road, Room 308E Piscataway,
> NJ 08854, USA giambasu.rutgers.edu
> www.rci.rutgers.edu/~giambasu
> Office: 1-848-445-5223 Cell: 1-612-644-8285
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
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Received on Tue Dec 05 2017 - 00:30:03 PST
