27 lines
1.2 KiB
XML
27 lines
1.2 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
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<pkgmetadata>
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<herd>sci-chemistry</herd>
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<maintainer>
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<email>jlec@gentoo.org</email>
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</maintainer>
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<longdescription>
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A fortran program for the calculation of some eigenvectors of a large real,
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symmetrical, matrix.
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If the matrix was obtained, for instance, with the PDBMAT program, these
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eigenvectors correspond to the low-frequency normal modes (i.e., mostly
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those with a collective character) of the system. Note that in the case of
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proteins, low-frequency normal modes thus obtained are found to be very close
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to those obtained with standard, much more realistic (e.g., all atoms with
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empirical force fields), models.
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The method used rests upon the RTB approximation (standing for
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Rotations-Translations-of-Blocks). Within the frame of this approximation,
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blocks of n (n=1,2,...) consecutive monomers (amino-acid residues) are
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assumed to behave like rigid bodies.
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Requirements: a matrix in the "i j non-zero-ij-matrix-element" format.
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A file with the coordinates of the system, in the PDB or "x y z mass
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block-number" format.
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</longdescription>
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</pkgmetadata>
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