VMD-L Mailing List

From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Wed Jun 17 2015 - 18:55:27 CDT

Hello,

I may be over thinking my problem, but my atomselection fu is not cutting it.

If a molecule has an oxime group O-N=C-R and a nitroso group O-N(=O)-R how would I select just the oxygen in the oxime portion of the molecule?
Currrently, "oxygen and resname LIG and (not withinbonds 1 of carbon) and (withinbonds 1 of nitrogen)" selects all three oxygen atoms.

I don't think a further distance selection would be wise, but maybe that is the route to take?

Any suggestions?

Brian