SingleFrameNMR

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.

SingleFrameNMR
SingleFrameNMR
SingleFrameNMR.tar_.gz
Version: 1.0
941.4 KiB
100 Downloads
Details

The program is also available for download here:

Software Downloads

Associated Publication

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

Installation instructions are included in the download referenced at the top of this page.

Usage

Use instructions are included in the download referenced at the top of this page.

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