[gmx-users] Average structure from trajectory

[Edward Francisco Mendez Otalvaro]

Hi,

If I understand you, you would like to create an average structure from a
molecular dynamics simulation.

That kind of structure would be meaningless; I think you should do a
cluster analysis in order to find structure clusters in you simulation.

El jue., 24 oct. 2019 a las 13:17, Jacek Artur Kozuch (<jkozuch at stanford.edu>)
escribió:

> Dear Gromacs Users,
>
> I am trying to obtain an average structure in addition to the rmsf from my
> trajectories.
>
> I tried doing that using 'gmx rmsf', but I was not successful yet.
>
> Thanks in advance for all suggestions!
>
> Best,
> Jacek
>
>
> ________________________________________________
> Dr. Jacek Kozuch
> Postdoctoral Researcher - Boxer Lab
>
> Stanford University
> Department of Chemistry
> Keck Science Building
> 380 Roth Way
> Stanford, California 94305-5012
> phone +1 (650) 723-0386
> https://web.stanford.edu/group/boxer/
> ________________________________________________
>
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-- 
Edward Francisco Méndez Otálvaro
I.B., Estudiante M.Sc.- Química
Universidad Nacional de Colombia
Sede Medellín