[gmx-users] Dihedral angle restraints in NMR refinement...

[Patrick Ladam]

Hi all,

I am another NMR spectroscopist and have already asked same sort of

questions than Chris Spronk. May I allow myself to make a suggestion

here to the GMX team? I think you guys could answer the NMR spectroscopist

needs if you could just add these two possibilities:

-Be able to call a distance restraints file (in the XPLOR style or so)

during calculations

-Same thing for dihedral angles.

I know there are derived ways to do this in GMX but really it would

be of a great help for NMR spectroscopists if we could just drop

these two sort of files. One could write a simple python routine

to convert from XPLOR/CNS/DYANA...restraints files to the GMX format, I

can manage to do that, I would be happy to participate to GMX, it's

a nice piece of software...

Bye

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| Patrick LADAM                   |                               |
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