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Bug#941726: marked as done (ITP: packmol -- Initial configurations for Molecular Dynamics Simulations by packing optimization)

Your message dated Mon, 11 Nov 2019 12:00:22 +0000
with message-id <E1iU8Mo-0007q6-Ck@fasolo.debian.org>
and subject line Bug#941726: fixed in packmol 18.169-1
has caused the Debian Bug report #941726,
regarding ITP: packmol -- Initial configurations for Molecular Dynamics Simulations by packing optimization
to be marked as done.

This means that you claim that the problem has been dealt with.
If this is not the case it is now your responsibility to reopen the
Bug report if necessary, and/or fix the problem forthwith.

(NB: If you are a system administrator and have no idea what this
message is talking about, this may indicate a serious mail system
misconfiguration somewhere. Please contact owner@bugs.debian.org
immediately.)


-- 
941726: https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=941726
Debian Bug Tracking System
Contact owner@bugs.debian.org with problems
--- Begin Message --- 
Package: wnpp
Severity: wishlist
Owner: Drew Parsons <dparsons@debian.org>

* Package name    : packmol
  Version         : 18.169
  Upstream Author : Leandro Martínez, José Mario Martínez, Ernesto Birgin
* URL             : http://m3g.iqm.unicamp.br/packmol/
* License         : MIT
  Programming Lang: fortran90
  Description     : Initial configurations for Molecular Dynamics Simulations by packing optimization

Packmol creates an initial point for molecular dynamics simulations by
packing molecules in defined regions of space. The packing guarantees
that short range repulsive interactions do not disrupt the
simulations.

The great variety of types of spatial constraints that can be
attributed to the molecules, or atoms within the molecules, makes it
easy to create ordered systems, such as lamellar, spherical or tubular
lipid layers.

The user must provide only the coordinates of one molecule of each
type, the number of molecules of each type and the spatial constraints
that each type of molecule must satisfy.

The package is compatible with input files of PDB, TINKER, XYZ and
MOLDY formats.

See http://m3g.iqm.unicamp.br/packmol for more information.

References

Please always cite one of the following references in publications for
which Packmol was useful:

L Martinez, R Andrade, EG Birgin, JM Martinez, Packmol: A package for
building initial configurations for molecular dynamics simulations.
Journal of Computational Chemistry, 30, 2157-2164, 2009.
(http://www3.interscience.wiley.com/journal/122210103/abstract)

JM Martinez, L Martinez, Packing optimization for the automated
generation of complex system's initial configurations for molecular
dynamics and docking. Journal of Computational Chemistry, 24, 819-825,
2003. (http://www3.interscience.wiley.com/journal/104086246/abstract)



This package complements existing molecular dynamics software such as
lammps, gromacs, cp2k and others, providing tools for filling a volume
with solvent molecules.

This area of application is more specialised and therefore the package
can be team-maintained under debichem rather than debian-science.

Drew

--- End Message ---
--- Begin Message --- 
Source: packmol
Source-Version: 18.169-1

We believe that the bug you reported is fixed in the latest version of
packmol, which is due to be installed in the Debian FTP archive.

A summary of the changes between this version and the previous one is
attached.

Thank you for reporting the bug, which will now be closed.  If you
have further comments please address them to 941726@bugs.debian.org,
and the maintainer will reopen the bug report if appropriate.

Debian distribution maintenance software
pp.
Drew Parsons <dparsons@debian.org> (supplier of updated packmol package)

(This message was generated automatically at their request; if you
believe that there is a problem with it please contact the archive
administrators by mailing ftpmaster@ftp-master.debian.org)


-----BEGIN PGP SIGNED MESSAGE-----
Hash: SHA256

Format: 1.8
Date: Tue, 15 Oct 2019 01:36:01 +0800
Source: packmol
Binary: packmol packmol-dbgsym
Architecture: source amd64
Version: 18.169-1
Distribution: unstable
Urgency: medium
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Changed-By: Drew Parsons <dparsons@debian.org>
Description:
 packmol    - Initial configurations for Molecular Dynamics Simulations
Closes: 941726
Changes:
 packmol (18.169-1) unstable; urgency=medium
 .
   * Initial release (Closes: #941726)
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--- End Message ---
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