Hi Mengjun, This is a new feature in relax. Please see the documentation at http://www.nmr-relax.com/manual/structure_read_pdb.html. You can read about the PDB alternative location indicator in the relax API documentation (http://www.nmr-relax.com/api/) where parts of the text from the PDB standard version 3.1 have been copied. This is in the generic_fns.structure write_pdb() API base method (http://www.nmr-relax.com/api/generic_fns.structure.api_base.Base_struct_API-class.html#write_pdb). In essence, you will need to tell relax which alternate atomic positions to use, as your file has multiple 3D structures in it!
Regards, Edward On 4 February 2013 13:06, anonymous <[email protected]> wrote: > Follow-up Comment #8, sr #2998 (project relax): > > Hi Edward, > > I have tried the new relax version 2.2.1 to load the BMRB data again, this > time the relax error come up: > > RelaxError: Multiple alternate location indicators are present in the PDB > file, but the desired coordinate set has not been specified. > > How to avoid this error? > > Thank you. > > Regards, > > Mengjun > > (file #17119, file #17120, file #17121) > _______________________________________________________ > > Additional Item Attachment: > > File name: log0204 Size:12 KB > File name: 1RTE_H_trunc.pdb Size:175 KB > File name: dauvergne_protocol.py Size:11 KB > > > _______________________________________________________ > > Reply to this item at: > > <http://gna.org/support/?2998> > > _______________________________________________ > Message sent via/by Gna! > http://gna.org/ > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-devel mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-devel _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
