VMD-L Mailing List

From: Jan Saam (jan.saam_at_charite.de)
Date: Wed Jun 25 2003 - 18:33:35 CDT

Dominique,

you can separate your protein into several segments. Usually one uses one
segment for each peptide chain. The name of a segment is the segID.
(Segments are important when you are building structures (psf-files) for MD
simulations.)
In most PDB files the segid is the last entry.

You can query the segid as in the following example:

# select some atoms:
set sel [atomselect top "resid 5"]
set mysegid [$sel get segid]
puts $mysegid
(This prints the segids for each atom.)

You can set the segid for a selection with

set mysegid "P1"
$sel set segid $mysegid

Hope that helps,
        Jan

PS. I couldn't get to work much at the energy tool yet, but at least just
started... Patience.

Am Mittwoch, 25. Juni 2003 15:51 schrieben Sie:
> Hello all,
>
> I want to use the geometry.tcl script in order to manipulate torsion
> angles. This requires a segid, but I do not have it. What am I doing
> wrong? And what is segid/segname anyway?
>
> Regards
>
> Dominique (newbie, so spare me :-0 )