| <?xml version="1.0" encoding="UTF-8"?> |
| <!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
| <pkgmetadata> |
| <herd>sci-chemistry</herd> |
| <maintainer> |
| <email>jlec@gentoo.org</email> |
| </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> |