| <?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 for the calculation of some eigenvectors of a large real, |
| symmetrical, matrix. |
| If the matrix was obtained, for instance, with the PDBMAT program, these |
| eigenvectors correspond to the low-frequency normal modes (i.e., mostly |
| those with a collective character) of the system. Note that in the case of |
| proteins, low-frequency normal modes thus obtained are found to be very close |
| to those obtained with standard, much more realistic (e.g., all atoms with |
| empirical force fields), models. |
| |
| The method used rests upon the RTB approximation (standing for |
| Rotations-Translations-of-Blocks). Within the frame of this approximation, |
| blocks of n (n=1,2,...) consecutive monomers (amino-acid residues) are |
| assumed to behave like rigid bodies. |
| |
| Requirements: a matrix in the "i j non-zero-ij-matrix-element" format. |
| A file with the coordinates of the system, in the PDB or "x y z mass |
| block-number" format. |
| </longdescription> |
| </pkgmetadata> |