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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "https://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>