diff options
| author |   Justin Lecher <jlec@gentoo.org> | 2012-03-21 13:55:28 +0000 |
|---|---|---|
| committer | Justin Lecher <jlec@gentoo.org> | 2012-03-21 13:55:28 +0000 |
| commit | 47157baa9ffcb3956ac9f6b94e66c3e7b4ed0338 (patch) | |
| tree | 516ad517eb5613bd43ae9889fc8a308ddb0dc69c /sci-chemistry/pdbmat | |
| parent | New addition, written by me (diff) | |
| download | gentoo-2-47157baa9ffcb3956ac9f6b94e66c3e7b4ed0338.tar.gz gentoo-2-47157baa9ffcb3956ac9f6b94e66c3e7b4ed0338.tar.bz2 gentoo-2-47157baa9ffcb3956ac9f6b94e66c3e7b4ed0338.zip | |
Fix metadata.xml
(Portage version: 2.2.0_alpha93/cvs/Linux x86_64)
Diffstat (limited to 'sci-chemistry/pdbmat')
| -rw-r--r-- | sci-chemistry/pdbmat/ChangeLog | 5 | ||||
| -rw-r--r-- | sci-chemistry/pdbmat/metadata.xml | 46 |
2 files changed, 22 insertions, 29 deletions
diff --git a/sci-chemistry/pdbmat/ChangeLog b/sci-chemistry/pdbmat/ChangeLog index 25dccd8a23e2..a05a318f8034 100644 --- a/sci-chemistry/pdbmat/ChangeLog +++ b/sci-chemistry/pdbmat/ChangeLog @@ -1,6 +1,9 @@ # ChangeLog for sci-chemistry/pdbmat # Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 -# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/pdbmat/ChangeLog,v 1.1 2012/03/21 13:47:43 jlec Exp $ +# $Header: /var/cvsroot/gentoo-x86/sci-chemistry/pdbmat/ChangeLog,v 1.2 2012/03/21 13:55:28 jlec Exp $ + + 21 Mar 2012; Justin Lecher <jlec@gentoo.org> metadata.xml: + Fix metadata.xml *pdbmat-3.89 (21 Mar 2012) diff --git a/sci-chemistry/pdbmat/metadata.xml b/sci-chemistry/pdbmat/metadata.xml index 110c57fb33b9..84b111c93278 100644 --- a/sci-chemistry/pdbmat/metadata.xml +++ b/sci-chemistry/pdbmat/metadata.xml @@ -1,34 +1,24 @@ <?xml version="1.0" encoding="UTF-8"?> <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> -<!-- -$Header: /var/cvsroot/gentoo-x86/sci-chemistry/pdbmat/metadata.xml,v 1.1 2012/03/21 13:47:43 jlec Exp $ - -This is the example metadata file. -The root element of this file is <pkgmetadata>. Within this element a -number of subelements are allowed: herd, maintainer, and -longdescription. herd is a required subelement. - -For a full description look at: -http://www.gentoo.org/proj/en/devrel/handbook/handbook.xml?part=2&chap=4 - - -Before committing, please remove the comments from this file. They are -not relevant for general metadata.xml files. ---> <pkgmetadata> - <!-- <herd>some-herd</herd> --> + <herd>sci-chemistry</herd> <maintainer> - <email>@gentoo.org</email> - <!-- <description>Description of the maintainership</description> --> + <email>jlec@gentoo.org</email> </maintainer> - <!-- <longdescription>Long description of the package</longdescription> --> - <!-- -<use> - <flag name='flag'>Description of how USE='flag' affects this package</flag> - <flag name='userland_GNU'>Description of how USERLAND='GNU' affects this - package</flag> - <flag name='aspell'>Uses <pkg>app-text/aspell</pkg> for spell checking. - Requires an installed dictionary from <cat>app-dicts</cat></flag> -</use> ---> + <longdescription> +A fortran program in which Tirion's model (also called the Elastic Network +Model) is implemented. Within the frame of this model, atoms (particles) +less than cutoff (angstroms) away from each others are linked by springs of +same strength. Alternatively, a list of interacting atoms can be given to the +program. +Requirements: a file with the coordinates of the system, in PDB (Protein Data +Bank) or "x y z mass" format. + +Output: the hessian (the mass-weighted second derivatives of energy matrix), +in the "i j non-zero-ij-matrix-element" format. + +Diagstd, a fortran program with a standard diagonalization routine, can next +be used in order to obtain the corresponding normal modes of the system. If +the system is large, the RTB approximation can prove usefull (see below). +</longdescription> </pkgmetadata> |