[gmx-users] Re: Strange form of RDF curve
shch406 at bpci.kiev.ua
Mon Nov 19 17:50:34 CET 2012
>I would have chosen the groups in the opposite manner. You're interested in
>presence of water around the chosen arginine residue, not the presence of
>arginine around water, right? Given this order of chosen groups, the RDF
>to make sense (very low probability that arginine is close to all water
>molecules), though it doesn't represent what you likely want.
Of coarse, I'm interested in the presence of water around the arginine.
But I did reverse order of groups, i.e. I toke water as the "1 group" and
chain tip as the "reference group", however have obtained absolutely the
May be there exist some peculiarity in using g_rdf dialog to select groups?
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