[gmx-users] Average RDF

[Dallas Warren]

https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2019-August/126372.html

On Thu, 29 Aug. 2019, 3:10 am Maryam Sadeghi, <maryam.sadeghi.90 at gmail.com>
wrote:

> Hi All,
>
> I am simulating a single chain of Polyethylene Glycol (PEG9 terminating
> with -OH groups) in water, and I need to calculate the RDF for the terminal
> Oxygens & O-water (Ot-Ow) as well as the ether Oxygens within the chain (in
> my case 9 Oxygens) and O-water (Oe-Ow).
> I have calculated the Oe-Ow RDF for each single O within the chain, but I
> am actually looking for the average RDF of all ether Oxygens. Could anyone
> tell me how I can compute an average RDF in GROMACS for all the ether
> Oxygens within the chain?
>
> Thank you
> Maryam
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