Hi All,
I would like to announce update (15) to AmberTools 13, which contains
more enhancements to and bug fixes for CPPTRAJ. This will update
CPPTRAJ to version 13.15 and includes the following:
1) Add 'fixatomorder' command which can repair topologies/trajectories
where atom numbering in molecules is non-consecutive.
Usage: fixatomorder [outprefix <prefix>]
The 'outprefix' keyword will write a 'fixed' (reordered)
topology that matches the reordered coordinates (similar to the same
keyword in the 'strip' and 'closest' commands).
2) Support 'checkoverlap' for 'check' and 'closestwaters' for
'closest' to maintain backwards compatibility with ptraj commands.
3) In 'atommap', provide better warning messages when chirality of
reference and target seem not to match.
4) In interactive mode, enable autocompletion for commands as well as
file names.
5) Add citation to output on clean exit.
6) Fix bug where 'rms2d reftraj' output would be incorrect when #
input frames != # reference frames.
7) Detect when number of histogram bins overflows to prevent segfault.
8) In 'autoimage', properly reset lists when multiple topologies are
used in a single run.
9) Fix segfault when calculating correlation function for periodic
(i.e. angle) data sets.
10) In 'cluster summaryhalf', fix normalization of frac1 and frac2 columns.
11) Fix potential segfaults in 'crdaction' and 'crdout' commands when
strange arguments are given to 'crdframes' keyword.
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) 585-9119 (Fax)
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Received on Tue Aug 06 2013 - 09:30:02 PDT
