gentoo-overlay/sci-chemistry/pdbmat/metadata.xml

<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
  <maintainer type="project">
    <email>sci-chemistry@gentoo.org</email>
    <name>Gentoo Chemistry Project</name>
  </maintainer>
  <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>