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Hello Peter-- > > Started using Xplor-NIH for some structure calculations (used CNS > previously, tough that was some time ago). I have troubles generating a > useful template.pdb structure or my protein using the mkpsf.inp scripts in > the eginput directory (i.e. modifying the protG_mkpsf.inp). It generates a > psf file which looks correct, although I don't seem to see the connect > information for the peptide bonds, and a pdb file where the peptide bonds > are missing. All the residues are placed along the x-axis, as anticipated, > but the distances between the residues is too large for the peptide bonds to > be recognised. I ran the unmodified perotG-mkpsf.inp and have the same > problem. Any advice on what I'm doing wrong? please try running eginput/protG/protG_gen.py. Like in the XPLOR, you specify sequence, then run with xplor -py protG_gen.py I'll be happy to fix any problems you might have with this. regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.3 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8 <http://mailcrypt.sourceforge.net/> iD8DBQFEhIzlPK2zrJwS/lYRAjh3AJ9qTSy0gTsvo7yKhdjyrWGuvLhVhACdHF4b zZapmLlwo7Hh5sMqZiPw1Ek= =NtOY -----END PGP SIGNATURE-----
