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Hello Mensur-- > > Thanks for your suggestions. I tried anneal.py from the gb1_rdc > directory and this converged to a solution, but the resulting > stereochemistry was fairly shaky. In my hands, only distance geometry > protocol, followed by simulated annealing, has produced decent results > in terms of speed and good stereochemistry. Stereochemistry is specified by the improper energy term, and refinement in torsion-angle space (like anneal.py) doesn't change these- it should be correct in the starting structure, or fixed using a call to protocol.fixupCovalentGeom(maxIters=100,useVDW=1) after initializing coordinates. > Is there any particular > script you recommend for the refinement of DGSA structures? maybe gb1_rdc/refine.py regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFEdLeBPK2zrJwS/lYRAoR5AJsFPF2A6kj0Pu0Fc4d8RALn64xPMACffADw SghA50ZpZ7pBqGHpdqjna3U= =8oGl -----END PGP SIGNATURE-----
