On Thu, Jul 11, 2013 at 12:04 PM, Fabrício Bracht <fabracht1.gmail.com> wrote:
> that are bridged. For the number of water molecules involved in this link
> and the identity of them, I have to look at the raw "out" file. Isn't there
> a way to obtain such info in a more organized fashion?
#Frame hb[UU] hb[UV] hb[Bridge]
hb[ID]
1 5 27 3
208(10+11+),494(2+3+),1409(3+5+),
I feel like this format is pretty organized, considering that every
frame you can have a different number of solvent molecules bridging 2
or more solute residues. This line tells me I have 3 bridging solvent
molecules: solvent residue 208 bridging solute residues 10 and 11,
solvent residue 494 bridging residues 2 and 3, etc. The information is
contained in a single string that is readily parsable by your favorite
text manipulation language so you can organize it into any format you
prefer (I would probably just use awk).
-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 - 12:30:03 PDT
