[gmx-users] clustered structures

Shradheya R.R. Gupta shradheyagupta at gmail.com
Sun Nov 17 08:03:10 CET 2019


Thank you for replying. Your suggestions are very helpful.

On Sat, 16 Nov, 2019, 2:22 AM Quyen V. Vu, <vuqv.phys at gmail.com> wrote:

> the results in your output are all models after clustering, they are sorted
> by the population.
> check the other output of gmx cluster for more details like cluster size,
> transition ...
>
> On Fri, Nov 15, 2019 at 9:38 PM Shradheya R.R. Gupta <
> shradheyagupta at gmail.com> wrote:
>
> > Hi,
> > After simulation I used gmx cluster which generated 20 structures in a
> > single pdb file.Now  I am confused, what to do next. Take average of all
> > the generated structures or use a single cluster.
> >
> > If to select average structure then how? If to select a single cluster
> then
> > how?
> >
> > Thank you
> > Shradheya Gupta
> > DBT-BIF, University of Rajasthan
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