Open Source Tcl Molecular Science Software

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.

Given the chemical formula, MolWgt calculates the molecular weight of a substance.

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.

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.