[gmx-users] RDF Values

spss4 at iacs.res.in spss4 at iacs.res.in
Mon Jul 31 10:28:21 CEST 2017

  I think you can use -cut 0 -rmax 1.5 this will give you the RDF upto 1.5
nm.----- Message from "Pandya, Akash" <akash.pandya.15 at ucl.ac.uk> ---------
    Date: Mon, 31 Jul 2017 07:29:19 +0000
    From: "Pandya, Akash" <akash.pandya.15 at ucl.ac.uk>
Reply-To: gmx-users at gromacs.org
Subject: [gmx-users] RDF Values
      To: gmx-users at gromacs.org

> Hi all,
> I am calculating the RDF from a particular residue to a particular
> glycine molecule. I created an index file for both to do this. My
> simulation box is 1.5nm, but the RDF values are in the range of 2nm-3nm.
> I have viewed my trajectory and all the components stay inside the box.
> Please could someone tell me how to overcome this issue? My command line
> is below:
> gmx rdf -f output.xtc -s input.tpr -n index.ndx -o rdf.xvg -b 0 -e 60000
> -ref -sel -bin 0.5 -norm rdf
> Akash
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----- End message from "Pandya, Akash" <akash.pandya.15 at ucl.ac.uk> -----

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