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25 lines
1.1 KiB
25 lines
1.1 KiB
<?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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<maintainer type="project">
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<email>sci-chemistry@gentoo.org</email>
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<name>Gentoo Chemistry Project</name>
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</maintainer>
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<longdescription>
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A fortran program in which Tirion's model (also called the Elastic Network
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Model) is implemented. Within the frame of this model, atoms (particles)
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less than cutoff (angstroms) away from each others are linked by springs of
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same strength. Alternatively, a list of interacting atoms can be given to the
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program.
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Requirements: a file with the coordinates of the system, in PDB (Protein Data
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Bank) or "x y z mass" format.
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Output: the hessian (the mass-weighted second derivatives of energy matrix),
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in the "i j non-zero-ij-matrix-element" format.
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Diagstd, a fortran program with a standard diagonalization routine, can next
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be used in order to obtain the corresponding normal modes of the system. If
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the system is large, the RTB approximation can prove usefull (see below).
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</longdescription>
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</pkgmetadata>
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