VMD-L Mailing List

From: Francesca Lønstad Bleken (FrancescaL.Bleken_at_sintef.no)
Date: Fri Oct 14 2016 - 04:30:56 CDT

Hi,

Is there a way to select atoms according to bonding in the sense "select a molecule"

I have used topotools to clear and guess new bonds, and visually this look ok, but I would like to select one and one molecule.
With getbonds I can get the list of all bonds, but since the system is big I would like to know if there are any solutions or suggestions for how to select just one of the "new" molecules.

Best regards,
Francesca