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SMMP (Simple Molecular Mechanics for Proteins) is a program library for protein simulations with an emphasis on advanced Monte Carlo algorithms. It includes various force fields to calculate the energy of a protein and protein-protein interactions.
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Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.
ByoDyn (http://cbbl.imim.es/ByoDyn) is a software tool for the study of biochemical networks within the framework of systems biology. SBML compatible, ByoDyn is a group effort of the Computational Biochemistry and Biophysics Lab.
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A Python environment for large and sparse linear and nonlinear optimization using intuitive interfaces to linear algebra tools and subproblem solvers written in low-level languages. It provides building blocks to experiment with new ideas and algorithms.
A Software project to assimilate solar magnetograms into suitable physics based models of the solar wind expansion. To predict the solar wind conditions at the Earth and at outer planets. Or any space-craft location in the solar system.
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Linear Algebra Common Expressions (LACE) is a C++ templated library which allows you to operate with matricies and vectors inside your code as easy as on the whiteboard.
The aim of project is creating program environment for solving some integral equations, arising at solving mathematical problems of the diffraction theory.
Add-ons to the ECMWF GRIB API.
This project is about developing and maintaining add-ons to the GRIB API, like language bindings or documentation.
The main GRIB API page is at http://www.ecmwf.int/products/data/software/grib_api.html
Pydusa is a package for parallel programming using Python. It contains a module for doing MPI programming in Python. We have added parallel solver packages such as Parallel SuperLU for solving sparse linear systems.
IFEFFIT is a library and set of interactive programs for the analysis of x-ray
absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art
analysis algorithms with graphical display of XAFS data, and general data
manipulation. It can be
MRCWA - Multilayer Rigorous Coupled Wave Analysis is a fast, flexible optical grating solver. It calculates an exact solution to the Maxwell equations for the diffraction of light from an optical grating with arbitrary profile and materials.
This project aims at providing a parser for fortran source code. Output is in XML format. The parser is based on the g95 parser. Additionnal tools in Perl are provided: Fortran source browser; pseudo-compiler environment.
Log4tran is a Fortran 90/95 library for logging. It will allow programmers log into files, console and other media. Filtering by level, date and time, xml config file, ...
Visit [http://www.gmfg.buffalo.edu] GMFG website for More information. A user guide for TITAN is made available on GMFG website. We strongly recommend all the users to register with GMFG website for future updates
BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python.
(This project was not developed for a long time: It will be soon moved in a new project currently developed)