[AMBER] AmberTools update 22 for CPPTRAJ

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 13 Dec 2013 10:04:37 -0700

Hi All,

I would like to announce update 22 for AmberTools 13, which contains
several enhancements and bugfixes for CPPTRAJ:

1) Keep velocity information (if present) in strip, closest, and
fixatomorder commands.
2) Fix potential segfault in radial when duplicate data set name used.
3) No longer truncate data set legends in standard data output; update test
output to match.
4) Fix segfault when using parmstrip on a topology that needs to be used to
read in a trajectory file.
5) Fix Hbond ordering so it is always consistent (first by frames, then by
average distance).
6) Fix problem where actions that require sorting would give erroneous
results with PGI compilers.
7) Remove extraneous debug statements.
8) Enable 'rms2d' as an alias for '2drms' in PTRAJ.

This update is currently available. To apply, simply re-run configure from
$AMBERHOME and re-compile.


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
AMBER mailing list
Received on Fri Dec 13 2013 - 09:30:02 PST
Custom Search