On 11/3/13 7:12 AM, rankinb wrote:
That last procedure works. I really appreciate your help. The only other
question I have is related to the selection process. Is there a way to
select the oxygen atoms of water within a certain distance of a molecule, as
well as the corresponding hydrogen atoms on the water molecule? Right now,
I am able to select hydrogen atoms and oxygen atoms that are within a
certain distance, but I would like to only select whole water molecules
whose oxygen atoms are within a cutoff.
Start your selection string with "same residue as" and it will select the whole
residue for any atom that satisfies the selection criteria.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
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