Hi,
On Thu, Jul 11, 2013 at 5:09 PM, Fabrício Bracht <fabracht1.gmail.com> wrote:
> between residues. Does hbond identify if two residues are bridged by more
> than one water molecule, i.e., an interaction of the type "RES1 - WAT - WAT
> - RES2" ?
No, currently the code looks for single bridging water molecules only.
As you can imagine the book-keeping becomes much more complicated when
you consider 2+ bridging molecules (since now you have to look at all
solvent-solvent hbonds as well). I wouldn't rule putting this
functionality in at some point, but it's complicated enough that it
likely won't be available in the immediate future.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Thu Jul 11 2013 - 16:30:03 PDT
