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Hello Vatsan-- > Could someone point me to the routines in the XPLOR-NIH code that > compute the 1/r-6 averaging for ambiguous distance restraints ? > I am student in Dr David Baker's research group at the Univ of > Washington, Seattle. We are trying to implement the 1/r-6 averaging in > our RosettaNMR structure prediction/refinement algorithm. > It would be very helpful if someone could quickly explain how this is > done in XPLOR-NIH and point me to the relevant sections in the code. > This can be found in Fortran subroutine enoe2 in source/noe.f and in NOERestraint::calcDistanceDiff in nmrPot/noePot.cc in the Xplor-NIH source. Please send me a separate note if you require source access for these. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.5 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFFPhSQPK2zrJwS/lYRApy0AJ9zS/Z1Q9QmeA5iTKEYo/M5oqp5VACfU74d IizcWAioJUv/K6H++6Uq5bc= =szYF -----END PGP SIGNATURE-----
