Hi Alexander, On Wed, 2011-10-26 12:53 EDT, Alexander Schulz <sch...@dwi.rwth-aachen.de> wrote:
> Hi Thomas, > > thank you very much for the answer, I'm beginning to understand the > actual problem now. > > dss state=1 > helps, but it changes the problem: I would like to see the secondary > structure that corresponds to the single snapshot. When I use dss > state=1, I just see the secondary structure of the first snapshot in all > snapshots. > > Is there a way to calculate the secondary structure for each individual > snapshot stored in this single .pdb file? Yes, simply load the pdb file with the "discrete=1" flag: load md_file.pdb, discrete=1 dss md_file Setting the "discrete" flag causes PyMOL to store more information (B-factors, secondary structure) with each atom of each state -- so it can also be noticeably slower to load and uses more memory. Cheers, Rob -- Robert L. Campbell, Ph.D. Senior Research Associate/Adjunct Assistant Professor Dept. of Biomedical & Molecular Sciences, Botterell Hall Rm 644 Queen's University, Kingston, ON K7L 3N6 Canada Tel: 613-533-6821 <robert.campb...@queensu.ca> http://pldserver1.biochem.queensu.ca/~rlc ------------------------------------------------------------------------------ The demand for IT networking professionals continues to grow, and the demand for specialized networking skills is growing even more rapidly. Take a complimentary Learning@Cisco Self-Assessment and learn about Cisco certifications, training, and career opportunities. http://p.sf.net/sfu/cisco-dev2dev _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
