This program uses a pdb and topology file to calculate 3J couplings and NOE’s. This calculation is approximate because only a single frame is used and with the 1/r^6 approximation for the NOE calculation. There are additional improvements to be added soon such as the inclusion of STD NOE’s and output of 2d NOESY spectra (simulated). These improvements are done, but not yet included.
How to obtain the program
Click the green arrow in the graphic below to download the program files. Click on “DETAILS” to view additional information about the program.
This software uses a pdb and topology file to calculate noe's and 3J couplings. Documentation is included. The calculation is approximate due to the use only of a single frame and not a trajectory. It will eventually be used to provide the user these nmr observables in the download of a structure at glycam. The package can be downloaded now.
|Documentation:||Documentation is included.|
|Other Contributors:||Rob Woods|
|Date:||June 22, 2017|
The program is also available for download here:
Direct NOE Simulation from Long MD Trajectories. G. Chalmers, J.N. Glushka, B.L. Foley, R.J. Woods, J.H. Prestegard. Journal of Magnetic Resonance. 2016. http://dx.doi.org/10.1016/j.jmr.2016.01.006
Installation instructions are included in the download referenced at the top of this page.
Use instructions are included in the download referenced at the top of this page.