[gmx-users] Regarding LSI calculation

[Christian Blau]

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