A program for fitting structural models to small angle scattering data
SASfit has been written for analyzing and plotting small angle scattering data. It can calculate integral structural parameters like radius of gyration, scattering invariant, Porod constant. Furthermore it can fit size distributions together with several form factors including different structure factors. Additionally an algorithm has been implemented, which allows to simultaneously fit several scattering curves with a common set of (global) parameters. This last option is especially important in contrast variation experiments or measurements with polarised neutrons. The global fit helps to determine fit parameters unambiguously which by analysing a single curve would be otherwise strongly correlated. SASfit user guides: http://youtube.com/sasfitteam releases: http://sasfit.org/releases code: http://sasfit.org
Genomecomb is a package for the analysis of complete genome data. It can be used to compare, annotate and especially filter the results of complete genome sequencing.
NOSE is a package for simulation of linear and non-linear optical and infrared spectra, including absorption, fluorescence, circular dichroism, pump-probe, photon echo and other.
ChemVisio is software which might be useful for educational purposes (non-organic chemistry, crystallography etc.). It might be a good visualization support for all people who need better illustrations than that you could see in books.
Given the chemical formula, MolWgt calculates the molecular weight of a substance.
Unix-based preparation and analysis toolbox for molecular simulations
Unix-based preparation and analysis toolbox for Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab using bash scripts, Gromacs tools and Matlab functions. NaRIBaS provides a framework that decouples user input parameter and terminal based command lines. NaRIBaS does not replace a simulation software and specific analysis tools like Gromacs, but it allows iterative repetition of tasks while changing specific input parameter. The toolbox is to be understood as a scripting framework rather than a black-box software. Task specific input and preparation or analysis function, are easy expandable to meet the scientific characteristic of constant changing properties. Concepts for efficiently storing and analysing large files in conjunction with graphical visualization and numerical data processing are presented in a Manual. A documented script collection that allows reproducing all simulations and analysis results presented in the Doctoral thesis of the author.