[gmx-users] Average RDF

[Dallas Warren]

Put all the OE atoms within a single index group (OEA) then calculate
OEA-OW.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a
nail.


On Wed, 28 Aug 2019 at 03:33, 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 as well as the ether Oxygens within the chain (in my case
> 9 Oxygens) and O-water.
> 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 and O-water in 1 single graph?
>
> Thank you
> --
>
> Maryam S. Sadeghi
> P *Please think before printing*
> --
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