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Hello Jie-rong-- > > I want to put measured RDCs (only in one alignment medium) into this script > from your distribution now in addition to PRE restraints. However, I have > some trouble in reading RDC restraints, here is the error message: > ########## > SELRPN: 1 atoms have been selected out of 2784 > SELRPN> ( resid 500 and name Z ) > SELRPN: 1 atoms have been selected out of 2784 > SELRPN> ( resid 500 and name X ) > SELRPN: 1 atoms have been selected out of 2784 > SELRPN> ( resid 500 and name Y ) > SELRPN: 1 atoms have been selected out of 2784 > SELRPN> ( resid 2 and name N ) > SELRPN: 2 atoms have been selected out of 2784 > %SANI-ERR: more than 1 atom in sel for atom l. Using first: > ( resid 2 and name N ) the SANI term doesn't handle averaging- you'll need to use the DIPO (or Python RDCPot) for that. I problem with using RDCs for disordered proteins is that each ensemble member may have a different alignment tensor. Depending on timescales, different portions of the molecule may experience different alignment tensors. So use these with care. Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFIRUUWPK2zrJwS/lYRArorAJ0eg8DOvzJNiIsGKywK/0rjeMH75wCfcc3S bl/ONxKVM3nv7VD6hJkmwMM= =rbAt -----END PGP SIGNATURE-----
