-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1
Hello Ramon-- > > > > > > I am trying to do a global RDC refinement, but the molecule appears to > > > move very little, or not at all. > > > > > > My script goes as follows (Temperature = 300K over entire script) > > > > > > 1. Read structure, parameters, restraints (NOE, RDCs, dihedrals) > > > 2. Introduce alignment tensor (pseudoatoms) > > > 3. fix helices: > > > constraint fix=((segid SANI and resid 500) > > > or (segid EDHB and resid 1:5) or (segid EDHB and resid 33:37) or > > > (segid EDHB and resid 14:29)) end > > I want the molecule to do the rotations, since I oriented the helices in > another fashion. Subsequently I introduced an alignment tensor which is > oriented in such a way that helix RDCs are optimized. > > Then I introduce the other RDCs, and want that part of the molecule to > find it's orientation matching the current alignment tensor. > I think I understand that you want to work on a subset of the structure while fixing the alignment tensor and some regular regions of the structure. It is difficult to help you further without the script and a better explanation of what is not working. I reiterate John's point: you should start from xplor/eginput/gb1_rdc/refine.py and include the exact script you're using in further correspondence. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFHzDSUPK2zrJwS/lYRAnX3AJ9dRbUB6W1p5qMt3axmB6V87J5mqgCfa7fu 7yVLJdPo5lulraXwpxdcDIU= =2Fs4 -----END PGP SIGNATURE-----
