Search Results for "free linux"

Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.

Software and codes created in "Laboratorio de Química Computacional" of "Facultad de Ciencias y Tecnología" of "Universidad de Carabobo"

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science and related areas. It offers a flexible rendering framework and a powerful plugin architecture.

This is a general open source Quantum Mechanics/Molecular Mechanics project with academic origin. Its intention is to produce free software tools to study molecular systems through QM/MM, in open collaboration.

Magneto is a viewer for NMR spectra which is intended to be convenient for applied NMR users such as organic chemists. All free software for viewing NMR spectra I found on the internet did not satisfy, therefore I decided to spend some time writing an open source viewer. The program is based on wxWidgets, an excellent open source framework which allows to design truly cross platform applications. The program is supposed to be portable to different OS, especially Linux and Windows.

Project for develop force fields with using ab-initio calculations

Beryllium¹º is a program designed to facilitate the creation of group safety data sheets (GSDSs) for hazardous substances and processes. The created GSDSs fulfill the conditions of EG Nr. 1272/2008 (Globally Harmonized System of Classification and Labelling of Chemicals, GHS) and §20 Gefahrenstoffverordnung (German regulation and version of European Union Directive 67/548/EEC: Safety advice concerning dangerous substances and preparations).

Free and portable software for visualization and post-processing of results from Quantum Chemistry calculations. Oriented, but not limited, to satisfy the visualization needs from Lowdin [http://www.cucei.udg.mx/~robertof] and deMon2k.

GSim - free software tool for visualisation and processing of experimental and simulated nuclear magnetic resonance (NMR) spectra.

Free, multi platform NMR processing application that reads Bruker and Varian files.

This is an implementation of the adaptive biasing force method (ABF) in NAMD. The code for ABF was developed by Eric Darve, Stanford University. ABF is a method created by E. Darve and A. Pohorille to calculate the free energy of bio-molecules.

spclib provides a free and open library for the manipulation of spectral files in the Grams SPC format

BlochLib is an expression template library of generic data structures and algorithms to perform large scale nuclear magnetic resonance classical and quantum mechanical spin simulations, with many I/O capabilities,and integrated numerical routines.

Free wastewater treatment plant simulator and modelling environment