> Begin forwarded message:
>
> From: Carlos Navarro <Carlos.Navarro87.gmail.com>
> Subject: Extracting residue number from a given resname - Pytraj
> Date: August 4, 2022 at 1:09:31 PM EDT
> To: amber.ambermd.org
>
> Hi all,
> On pytraj I’m trying to select the info of the ions CA/Cl- on a given system to save it on a list, but I don’t know how.
> The only option I found is by a for loop, like:
> top = traj.top
> for residue in top.residues:
>
> But this display extra information that I don’t need, for example below:
> <SER0, 13 atoms>
> <TRP1, 24 atoms>
> …..
>
> Regarding atom numbers, I found that you could easily use top.select to get this info, but I need the number of the residues, not of the atoms.
> I’m new to pytraj and python in general, so any input/recommendations are more than welcome.
> Thanks!
> Carlos
>
>
>
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 08 2022 - 07:30:04 PDT
