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SUSAN VARNUM <[email protected]> wrote: > I've noticed two examples in the literature where folks have used step > potentials rather than "square well" potentials for some of ther > restraints. Is there an easy way to convert the NOE restraint from > square to step? I've been using an ad-hoc solution of setting the > upper bound to 99 angstroms but this is only good for proteins with > extended chains that do not exceed this distance. It does not appear > that I can use a value larger than 99 angstroms because I get an error > message in my out file if I try that. > > > > > With NOE restraint of the form > > > > ( ) ( ) 20.0 0.0 150.0 > > > > I get, in my .out file > > > > NOEPot:addRestraints: error adding restraint > > This is my mistake- it will be fixed in the next release. However, I wonder if this is really a problem in practice? best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFE4jLYPK2zrJwS/lYRAq9rAJ9qI3vyGHdNtwaThXw2ro4hVnKeLQCfaVA8 zDRolUkAWnoT8QMZ5V8C9xU= =o/J5 -----END PGP SIGNATURE-----
