Hi Daniel
Usually AT and GC are considered as H-bonded but, e.g., A can have H-bonds with C also. Does natstruct consider this? e.g. If DNA structure distorts and goes like this does it consider H-bonds for A-C?
#normal #wrong base-pair
-T
A-T A-C
G-C ===> G-A
T-A T-G
C-G C-
thanks
Jiom
On Thursday, March 13, 2014 2:36 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
Hi All,
I would like to announce update 24 for AmberTools 13, which contains minor
bug fixes for CPPTRAJ:
1) In 'nastruct', fix small error in calculation of number of hydrogen
bonds between base pairs; only affects first frame when the given residue
range is not continuous.
2) Fix a bug that was causing number of frames to be not properly detected
in Gzipped Amber trajectory files larger than 4 GB.
This update is currently available. To apply, simply re-run configure from
$AMBERHOME and re-compile.
-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) 585-6208 (Fax)
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Received on Thu Mar 13 2014 - 16:30:02 PDT
