[gmx-users] Regarding LSI calculation

[Omkar Singh]

I tried by that. But i was suffering for making .xyz file for my system
because I have lots number of frame around 8000.
Can you tell me how can I make that kind of  fu.XYZ .

Thank you

On Tue, Nov 19, 2019, 16:23 Christian Blau <blau at kth.se> wrote:

> Hi Omar,
>
>
> Though I don't know of any GROMACS tool that can calculate the local
> structure index, some third-party tool might help, like
>
> https://pypi.org/project/iOrder/
>
>
> The input file format for above tool is .xyz which you can obtain from a
> GROMACS trajectory using the MDAnalysis tools here:
>
>
> https://www.mdanalysis.org/docs/documentation_pages/coordinates/XYZ.html#xyz-format
>
>
> Best,
>
> Christian
>
> On 11/11/19 4:40 AM, Omkar Singh wrote:
> > Hi everyone,
> >   I want to find out LSI (local structural Index) for my protein water
> > system. Can anybody help me regarding this issue?
> >
> > Thank you
> --
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