Search Results for "calculation"

The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data.

xrayutilities is a python package used to analyze x-ray diffraction data. It can support with performing diffraction experiments and used for common steps in the data analysis. It can read experimental data from several data formats (spec, edf, xrdml, ...); convert them to reciprocal space for arbitrary goniometer geometries and different detector systems (point, linear as well as area detectors); for further processing the data can be gridded (transformed to a regular grid). More...

The hsdar package contains classes and functions to manage, analyse and simulate hyperspectral data. These might be either spectrometer measurements or hyperspectral images through the interface of rgdal.

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

SSLTool is a Matlab based toolbox for bioelectromagnetic data (EEG/MEG) visualization, surface Laplacian calculation and modeling. It can compute surface Laplacian on realistic head surfaces given by a triangular mesh. It has a friendly GUI.

This is an opensource project for the calculation of the mathematical constant Pi. If you are a mathematician or programer please contribute ideas or code for this project. Non professionals are also welcome to contribute.