[gmx-users] Selective RMSD calculation

[Bratin Kumar Das]

Hi,
     You can calculate the rmsd by passing the index file of the ligand...
gmx rms -h

On Wed 19 Feb, 2020, 7:41 PM Peter Mawanga, <peter.mawanga.lagos at gmail.com>
wrote:

> Hello everyone
>
> After fitting the protein-ligand system to the starting conformation, I
> would like to extract the RMSD information for the ligand only but cannot
> find such an option for a selective output.
>
> Please let me know if this can be achieved with the gmx tool, I couldn't
> find such an option with both the "rms" and "rmsd" commands.
>
> --
> Thanks
> Peter
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