Dear Friends!
Many thanks for your kind suggestions!
would it be possible to extend my script to take a representative
conformation based on the atomic selection (e.g. for the ligand)
rather than simply taking the last frame from the trajectory?
Many thanks in advance
Enric
Il giorno ven 12 ago 2022 alle ore 19:51 Suchetana Gupta
<suchetana.gupta.gmail.com> ha scritto:
>
> I would first image the trajectory using may be autoimage
>
> And then follow this by extracting just the last frame
>
>
> For imaging:
>
> trajin traj.nc
> autoimage
> trajout imaged.nc netcdf
>
>
> Run this with cpptraj as usual
>
>
> Then for taking the pdb, use cpptraj and run the following input file:
>
> trajin imaged.nc x x
> trajout file.pdb pdb
>
>
> (where x is the frame number that you want to pick)
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Received on Tue Aug 16 2022 - 01:30:03 PDT
