[AMBER] AmberTools update 17 for CPPTRAJ

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Mon, 23 Sep 2013 09:03:06 -0600

Hi All,

I would like to announce update 17 for AmberTools 13, which contains
several enhancements and bugfixes:

1) Enable 'nointramol' keyword in 'hbond' for ignoring intra-molecular
hydrogen bonds.
2) In 'hbond', prevent automatic addition of solvent donors/acceptors
when not asked for.
3) Enable writing of velocity information to Netcdf trajectory files
via the 'velocity' keyword.
4) Fix problem where number of extra points was not being written to
Amber topology files.
5) When using an LES topology, print warnings that CPPTRAJ does not
yet support splitting LES trajectories.
6) Fix problem where CPPTRAJ could not properly read compressed Amber
restart files.
7) In 'createcrd' action, warn if number of atoms in current topology
does not match the one the action was set up for.
8) Recognize PDB TER cards that are only 3 characters long (as opposed
to 6 characters with 3 trailing spaces).

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) 585-9119 (Fax)
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Received on Mon Sep 23 2013 - 08:30:02 PDT
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