[Blends-commit] r1780 - projects/science/trunk/debian-science/tasks

[Debian Pure Blends Subversion Commit]

Author: moeller
Date: Tue Aug 18 13:54:53 2009
New Revision: 1780
URL: http://svn.debian.org/viewsvn/blends?rev=1780&view=rev

Log:
Manuel said he'd move the pdb2pqr from debian-med to debian-science.


Modified:
   projects/science/trunk/debian-science/tasks/chemistry

Modified: projects/science/trunk/debian-science/tasks/chemistry
URL: http://svn.debian.org/viewsvn/blends/projects/science/trunk/debian-science/tasks/chemistry?rev=1780&view=diff&r1=1780&r2=1779&p1=projects/science/trunk/debian-science/tasks/chemistry&p2=projects/science/trunk/debian-science/tasks/chemistry
==============================================================================
--- projects/science/trunk/debian-science/tasks/chemistry	(original)
+++ projects/science/trunk/debian-science/tasks/chemistry	Tue Aug 18 13:54:53 2009
@@ -225,4 +225,22 @@
  e.g. density functional theory (DFT) using a mixed Gaussian and plane
  waves approach (GPW), and classical pair and many-body potentials.
 
+Recommends: pdb2pqr
+Homepage: http://pdb2pqr.sourceforge.net/
+Responsible: Manuel Prinz <debian at pinguinkiste.de>
+License: GPL
+WNPP: 416269
+Vcs-Svn: svn://svn.debian.org/svn/debian-med/trunk/packages/pdb2pqr/trunk/
+Pkg-Description: Converts Protein Data Bank (PDB) files to PQR
+ From the PDB2PQR hompage: "PDB2PQR is a Python software package that
+ automates many of the common tasks of preparing structures for
+ continuum electrostatics calculations. This includes adding a limited
+ number of missing heavy atoms to biomolecular structures, optimizing
+ the protein for favorable hydrogen bonding, determining side-chain
+ pKas, and assigning charge and radius parameters from a variety of
+ force fields, ultimately yielding a final PQR file."
+ .
+ PDB2PQR is a tool often used in conjunction with APBS, which is in
+ Debian already. I have had good contact with both upstream authors in
+ the past.