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Nuclear Magnetic Resonance
Structure Calculation Software
Science: Chemistry: Software
Ad Bax Group and NIH
- TALOS Program, NMRPipe, SSIA, and PALES software. Articles with contact information.
Advanced Chemistry Development
- Provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, MS, drawing and modeling, chromatography, naming, comprehensive databases and predictions.
Babel - A Molecular Structure Information Interchange Hub
- A program designed to interconvert a number of file formats currently used in molecular modeling.
Chemical shift (J) to Dihedral angle converter
- This is a web-based program that converts the chemical shift from NMR spectra to the dihedral (torsional) angle to assist in molecular modelling which uses the Karplus equations to perform the calculations.
Dmfit and EditNMR Programs
- The Dmfit programs enables fitting of solid state (and liquid) NMR spectra, including 1D and 2D datasets. Edit NMR program : file Viewer for NMR files.
- C++ library for simulation of Magnetic Resonance experiments.
- A complete set of instructions, manuals, tips and tricks about using the software called iNMR, which is available in two versions: for Mac OS X (10.4 or higher) and for Windows (Vista or higher).
- Linux software for chemistry: molecular modeling, visualization, graphics, quantum mechanics, dynamics, kinetics, simulations, NMR Structure elucidation.
- Documents for Teaching NMR
- Mestrelab develops Mnova (former MestReC); a NMR and Mass Spectroscopy (LC/GC/MS) processing and analysis software suite for chemists and educators
- A very easy to use NMR data processing software package.
- CALM is a DOS-based program for iterative analysis of high resolution NMR-spectra. And Coder 7 is a universal multi format NMR data converter. Handles both FIDs and spectra.
- A group offering a software package and method of analysis that puports to give quantitative and qualitative information . Methodology is called qNMR.
- A program for analyzing NMR data for the study of the dynamics of proteins and other macromolecules.
- The community-run support site for relax, a program for the study of molecular dynamics using experimental NMR data.
Roland Stenutz's Homepage
- A few nice Karplus and Pachler calculators. Downloadable
Software by Klaus Eichele
- Several useful and important packages for NMR, simulation, JCAMP data repair, GETUXNMR, SpecMake and SpecPlot.
Software packages developed at the CMRR
- Stimulate - multifunctional image analysis tool, PhysioFix - adjust for respiration and cardio effects, PhysioFix for Matlab, Cluster_prob - clustered pixel probability, Sarcalc - energy used by your pulse sequence, MTM - Multi-Taper Methods for signal/noise analysis, FAST MAP - magnet shimming tool, NMR Kitchen - software based on product operator calculation
Spartan - calculated and experimental NMR spectra
- Wavefunction Spartan is a general purpose chemistry software tool that includes a feature to calculate NMR spectra.
- SPSCAN supports semi-automatic assignment of NMR spectra of biological macromolecules. The program is written in C++ for UNIX computers with X-Window interface.
VeSPA integrated NMR software suite
- Home of VeSPA, an open source, integrated NMR pulse design, spectral simulation and spectral fitting package
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Last update: December 31, 2013 at 8:45:45 UTC -