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Diffstat (limited to 'sci-mathematics/diagrtb/metadata.xml')
| -rw-r--r-- | sci-mathematics/diagrtb/metadata.xml | 27 |
1 files changed, 27 insertions, 0 deletions
diff --git a/sci-mathematics/diagrtb/metadata.xml b/sci-mathematics/diagrtb/metadata.xml new file mode 100644 index 000000000000..a8d5288c5ad0 --- /dev/null +++ b/sci-mathematics/diagrtb/metadata.xml @@ -0,0 +1,27 @@ +<?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> |