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Diffstat (limited to 'sci-chemistry/pdbmat/metadata.xml')
| -rw-r--r-- | sci-chemistry/pdbmat/metadata.xml | 24 |
1 files changed, 24 insertions, 0 deletions
diff --git a/sci-chemistry/pdbmat/metadata.xml b/sci-chemistry/pdbmat/metadata.xml new file mode 100644 index 000000000000..d542eb59e001 --- /dev/null +++ b/sci-chemistry/pdbmat/metadata.xml @@ -0,0 +1,24 @@ +<?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> |