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Hi-- > Is there any script that would read in a pdb file and automatically > calculate the rdcs observed as it is done in XPLOR (sani protocol) > where it compares the calculated and observed values.....I do not > want to use the whole xplor module...but just back calculate the sani > rdc values for selected atoms in select residues without invoking > xplor. It would be great if someone could enlighten me behind the > method sani uses to do this... Do you want to input a structure and an alignment tensor, then calculate rdcs? Or do you want to input a structure and rdcs and then calculate an alignment tensor? Both are straightforward, but either experimental RDCs, or an alignment tensor is necessary. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.2 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFEGBwSPK2zrJwS/lYRAp2VAJwOVSzzCooTT/2yvXigG5x19woyigCffhrV R4wQrn9lETS6kmhRnyLrqXk= =oW65 -----END PGP SIGNATURE-----
