sci-mathematics / diagrtb

Calculation of some eigenvectors of a large real, symmetrical, matrix

Official package sites : http://ecole.modelisation.free.fr/modes.html ·

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.

v2.64 :: 0 :: gentoo

Modified
License
all-rights-reserved
Keywords
~amd64 ~amd64-linux ~x86 ~x86-linux
USE flags
examples

General

examples
Install examples, usually source code

dev-util / cmake : Cross platform Make

sys-devel / make : Standard tool to compile source trees

virtual / fortran : Virtual for Fortran Compiler

virtual / fortran : Virtual for Fortran Compiler

sci-chemistry / pymol-plugins-psico : Pymol ScrIpt COllection

Robin H. Johnson · gentoo
Drop $Id$ per council decision in bug #611234.
Signed-off-by: Robin H. Johnson <robbat2@gentoo.org>
Johannes Huber · gentoo
sci-mathematics/diagrtb: EAPI 6
Package-Manager: Portage-2.3.3, Repoman-2.3.1
Robin H. Johnson · gentoo
proj/gentoo: Initial commit
This commit represents a new era for Gentoo: Storing the gentoo-x86 tree in Git, as converted from CVS. This commit is the start of the NEW history. Any historical data is intended to be grafted onto this point. Creation process: 1. Take final CVS checkout snapshot 2. Remove ALL ChangeLog* files 3. Transform all Manifests to thin 4. Remove empty Manifests 5. Convert all stale $Header$/$Id$ CVS keywords to non-expanded Git $Id$ 5.1. Do not touch files with -kb/-ko keyword flags. Signed-off-by: Robin H. Johnson <robbat2@gentoo.org> X-Thanks: Alec Warner <antarus@gentoo.org> - did the GSoC 2006 migration tests X-Thanks: Robin H. Johnson <robbat2@gentoo.org> - infra guy, herding this project X-Thanks: Nguyen Thai Ngoc Duy <pclouds@gentoo.org> - Former Gentoo developer, wrote Git features for the migration X-Thanks: Brian Harring <ferringb@gentoo.org> - wrote much python to improve cvs2svn X-Thanks: Rich Freeman <rich0@gentoo.org> - validation scripts X-Thanks: Patrick Lauer <patrick@gentoo.org> - Gentoo dev, running new 2014 work in migration X-Thanks: Michał Górny <mgorny@gentoo.org> - scripts, QA, nagging X-Thanks: All of other Gentoo developers - many ideas and lots of paint on the bikeshed