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Hello Yi-- > > Here is another question. The example scripts are written to calculate > structure with EDTA-Mn labels, so which parameters should be adjusted and > where to find them? For example, if the R2(app) for a residue is 2Hz, the > distance between spin label and the HN should be ~30A for Mn2+, and ~23A for > MTSL. I went through the script a few times and still have not found the > parameters related. I'm not certain to which parameters you refer. If they are not set in the script, there are multiple parameters set in create_PREPot inpython/prePotTools.py- you might look there. Rather than change that file, you can override any parameter after create_PREPot is called. Please let me know which parameters you change, and I will try to make create_PREPot more general. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAky2HLIACgkQPK2zrJwS/laEaQCeJT5h9O0HGM29sI0fr9BQA2jJ EloAn1WO5zbZ2JTnO7fjlsgIqXxlEk+n =RfF9 -----END PGP SIGNATURE-----
