Software

MCASSIGN software for computer-aided assignments
Submitted by tycko on Thursday, March 1, 2018 - 20:00

Source code, executable files, instructions, and examples of input and output files for the lates version of the MCASSIGN program are available upon request from Rob Tycko at robertty@mail.nih.gov.  This program can be used for computer-assisted resonance assignments from almost any types of multidimensional NMR spectra.  See J. Magn. Reson. volume 253, pp. 166-172, year 2015 for a description and other relevant references.

Spinach version 1.6
Submitted by mariabaias on Saturday, July 25, 2015 - 11:20

Version 1.6 of Spinach library is now available at http://spindynamics.org. New features:

1.       BFGS-Krotov and regularized Newton-Raphson GRAPE algorithms in the Optimal Control module (written by David Goodwin). Standalone direct and inverted BFGS and SR1 Hessian update modules.

2.       One-angle Lebedev and REPULSION grids, hemisphere and octant subsets for REPULSION grids.

SpinDrops Version 1.2
Submitted by mariabaias on Sunday, May 31, 2015 - 11:39

The new version 1.2.2 of SpinDrops is now available for iPad and iPhone at https://itunes.apple.com/de/app/spin-drops/id891357240?mt=8

FREE

Top 5 reasons to use the app?

Spin Drops Version 1.1.1
Submitted by mariabaias on Monday, November 10, 2014 - 08:34

"SpinDrops" is a free powerful app for visualizing spin dynamics on the iPad or iPhone. The updated version SpinDrops 1.1.1 can now now be downloaded from the app store at

https://itunes.apple.com/de/app/spin-drops/id891357240?mt=8

Spin Drops Version 1.1
Submitted by mariabaias on Sunday, October 26, 2014 - 08:06

Spin Drops Version 1.1 free app from Steffen Glaser has been released at the app store
https://itunes.apple.com/de/app/spin-drops/id891357240?mt=8
This new version of "Spin Drops" allows users to design pulse sequences and to explore the rich dynamics of up to three coupled spins.
Extensive help files include a tutorial, examples, challenges, information about the mathematical background of the DROPS representation etc.

Spinach library version 1.5
Submitted by mariabaias on Saturday, September 6, 2014 - 18:35

A new version of Spinach NMR / EPR simulation library is available. New features include:

1.       Improved side chain J-coupling estimation in the protein NMR module.

2.       Native Tensor Train / DMRG module.

3.       Explicit numerical pulsed field gradient and gradient sandwich functions.

4.       Periodic boundary conditions for the calculation of dipolar couplings in solid state NMR spectroscopy.

5.       Two- and three-angle REPULSION grids and an implementation of SHREWD method for spherical integration grid weight assignment.