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Hello Andrew-- > > I was wondering what scripts are typically used when you are close to > finishing the structure calculation. I am currently using refine.py and it > outputs an ave.pdb file. I also have found a non-python script > average.inpin analyze_sry folder in eginput of the xplor-nih main > folder. I am looking > for a protocol or method for determining the final set of structures when > you are very close. > Also, how many structures are typically done in the final structure > calculation? 100? 200? Of that what percent is acceptable to submit as a > final cluster 20%, 10%? > I'll second Ryan's response. eginput/gb1_rdc/refine.py should work to calculate the final structures. You might calculate something like 40 structures and keep the top 50%. Those structures should be quite similar in the ordered regions. Note refine.py's accept function. This filters out structures which have more than the prescribed number of violations. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFHHUx9PK2zrJwS/lYRAikOAJ9QLL9qr3CBjJkZyjuh+Ei1/lo2hACgg1dP F25QbYdoNXUmOT6hSxNcHHE= =CMWU -----END PGP SIGNATURE-----
