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Hello Silke-- > I want to calculate a DNA duplex structure with a palindromic sequence from > NMR data, means I have the NOE restraints only from half of the duplex. In > my case the center is not a normal Watson-Crick base pair but two modified > bases, which coordinate linear a metal ion. At first I just duplicated the > NOE restraints for the others, but the structures looked really bad. So the > idea was to calculate the upper half, copy it for the lower one and set it > in the right way together. Is there any possibility to do so with xplor NIH? > And can I optimize the whole structure afterwards? > You should really use a completely symmetric potential if when you include all atoms- all terms should have the proper symmetry. In addition you should use the NCS potential as in the eginput/dna_refi example scripts. I hope this helps-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFIBRcWPK2zrJwS/lYRAg7VAJ9nXwhUnF6EW3Pwyn66ccL2x0IXlQCfUCJS babHNj13noehXtS2RE29r0k= =6nNp -----END PGP SIGNATURE-----
