NOE constraints with Rosetta 3.1

Member Site Forums Rosetta 3 Rosetta 3 – General NOE constraints with Rosetta 3.1

  • This topic has 3 replies, 2 voices, and was last updated 14 years ago by Anonymous.
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    • #456

        Hello everyone,

        As far I know, the rosetta NMR protocols has been removed from the 3.x releases. But, were they replaced by anything similar ? Is there a way to use NOE constraints in Rosetta 3.1 ?

        Thanks for your answers

      • #4361

          There is some explicit NOE code in development but it hasn’t been released.

          You can get the same effect via carefully chosen constraints using regular abrelax.

        • #4378

            I’ve successfully made a Rosetta 3 constraint file from my NOE data, however is it possible to specify stereo-atoms ?

            For example, I want to determine my constraint between one of the CD of the residue 1 and the HN of the residue 2 :

            AtomPair #CD 1 H 2 BOUNDED 5.00 5.50 0.50

            Would this be possible ?

          • #4452

              This line of the restraint file is not taken into account, is there an equivalent ?

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