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.tar_.gz
Version: 1.0

941.4 KiB
257 Downloads
Details

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.

Languages:	English
Author:	Gordon Chalmers
Platforms:	Linux
Requirements:	GLYLIB
Category:	Publication Software
License:	CC Attribution-NonCommercial-ShareAlike
Documentation:	Documentation is included.
Other Contributors:	Rob Woods
Date:	June 22, 2017

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.