MathNMR: Mathematica package for spin and spatial tensor manipulations
MathNMR: Mathematica package for spin and spatial tensor manipulations
Spin and spatial tensor manipulations are frequently required to describe and the theory of NMR experiments. This is a Mathematica package, which provides some of the most common functions for these calculations. Examples are the calculation of matrix representations of operators, commutators, projections, rotations, Redfield matrix elements, matrix decomposition into basis operators, change of basis, coherence filtering, and the manipulation of Hamiltonians. The calculations can be performed for any spin system, including spins 1/2 and quadrupolar spins alike. The package is available for free.
Dear Sir:I amusing the theory of magnatic resonence in my publications, please help.Thank you
Quote:
Originally Posted by nmrlearner
MathNMR: Mathematica package for spin and spatial tensor manipulations
Spin and spatial tensor manipulations are frequently required to describe and the theory of NMR experiments. This is a Mathematica package, which provides some of the most common functions for these calculations. Examples are the calculation of matrix representations of operators, commutators, projections, rotations, Redfield matrix elements, matrix decomposition into basis operators, change of basis, coherence filtering, and the manipulation of Hamiltonians. The calculations can be performed for any spin system, including spins 1/2 and quadrupolar spins alike. The package is available for free.
Dear Sir:I am using the theory of magnatic resonence in my publications,and I like to model some data to show them in 3D animated modeling please help how I find the software. please help.Thank you
Dear Sir:I am using the theory of magnatic resonence in my publications,and I like to model some data to show them in 3D animated modeling please help how I find the software
0 out of 1 members found this post helpful.
Did you find this post helpful? |
Similar Threads
Thread
Thread Starter
Forum
Replies
Last Post
[NMR paper] Ultrafast 2D NMR spectroscopy using a continuous spatial encoding of the spin interac
Ultrafast 2D NMR spectroscopy using a continuous spatial encoding of the spin interactions.
Related Articles Ultrafast 2D NMR spectroscopy using a continuous spatial encoding of the spin interactions.
J Magn Reson. 2004 Nov;171(1):163-70
Authors: Shrot Y, Shapira B, Frydman L
A new protocol for acquiring multidimensional NMR spectra within a single scan is introduced and illustrated. The approach relies on applying a pair of frequency-chirped excitation and storage pulses in combination with echoing magnetic field gradients, in order to impart...
[NMR paper] Efficient analysis of protein 2D NMR spectra using the software package EASY.
Efficient analysis of protein 2D NMR spectra using the software package EASY.
Related Articles Efficient analysis of protein 2D NMR spectra using the software package EASY.
J Biomol NMR. 1991 Jul;1(2):111-30
Authors: Eccles C, Güntert P, Billeter M, Wüthrich K
The program EASY supports the spectral analysis of biomacromolecular two-dimensional (2D) nuclear magnetic resonance (NMR) data. It provides a user-friendly, window-based environment in which to view spectra for interactive interpretation. In addition, it includes a number of automated...
RDC refinement, via gyration tensor
Hi,
I am trying to find an alignment tensor for my RNA molecule.
This I want to do by calculating the gyration tensor, and derive the alignment tensor.
like in J. Biomol. NMR (2006) 35, pp. 103-115
problem is to do relatively simple manipulations in xplor
For example calculate the product of x-coordinate times y-coordinates of all atoms in the PDB file.
Ramon989
NMR structure calculation
0
08-27-2007 12:39 PM
Order tensor
Hello,
I have some questions regarding the alignment matrix and I will be very much grateful if you could clarify my doubts.
Question 1:
1) I like to calculate the angle between the magnetic field and X,Y & Z axes of the alignment frame. For that, I have run PALES and got the values for Sxx, Sxy, Sxz, Syy & Syz. From Sxx value I have calculated cos(tx) and cos(ty) from Syy. Substituting these values in 1/2(3cos(tx)*cos(ty)), I calculated Sxy. But, this calculated value does not match with Sxy obtained from PALES.
Question 2:
I found that the saupe parameters are in the order of 10...
tmc
NMR Questions and Answers
1
08-11-2006 07:28 PM
Analysis of NMR relaxation with MATHEMATICA
Dr. Leo Spyracopoulos offers a download of the following Mathematica notebooks for analysis of NMR relaxation data from his website.Inertia Tensor: This notebook will read a pdb file and calculate the components of the inertia tensor. A trace through the Calpha atoms of the protein is shown, along with the principal components of the inertia tensor; this trace can be rotated in real time.
Schurr Analysis: This noteboook will read backbone amide 15N-T1,-T2, and NOE data collected at a single magnetic field strength and calculate S2, a local overall correlation time, and an internal...
MathNMR: Mathematica package for spin and spatial tensor manipulations
Dr moh Middib
Linear Mode
