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Hi-- > > I am very new to xplor. I am trying to read a pdb file but keep getting > error messages like: > > %READC-ERR: atom 69 TYR C not found in molecular structure > > or > > %SEGMNT-ERR: attempt to enter duplicate residue MAIN 16 LYS your input file and the full collection of output would be helpful to figure out what's going on here. > > The broad picture of what I am trying to do is to load a bunch of > structures in pdb format (30 residues each) calculated from NMR data in > order to obtain the energies. Can this be done in xplor at all or do I > need to have generated the structures within xplor instead of with > another program? Could somebody recommend me some topology and > parameter files? > You might look at eginput/PSF_generation for how to generate psf files. [The next version of Xplor-NIH will have still better tools for pdb -> psf generation- out in a week to a month.] For parameters, TOPPAR:parallhdg_new.pro should be ok. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.2.1 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFBK0ViPK2zrJwS/lYRAlUoAJwMrCtaGIsf5GVX5yYis6HRGh8r1gCfZcee zX/+RbfB7l+SgHSSIhgXG5g= =HBuX -----END PGP SIGNATURE-----
