[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[modeller_usage] Make non-adjacent mutations, preserve backbone and avoid clashes
- To: modeller_usage@listsrv.ucsf.edu
- Subject: [modeller_usage] Make non-adjacent mutations, preserve backbone and avoid clashes
- From: David Johnson <da.johnson.a AT gmail.com>
- Date: Tue, 30 Jul 2013 12:30:26 -0400
I would like to make a handful of mutations that are not necessarily in
sequential order in the primary structure. I would like to preserve the
backbone of the model and to keep fixed all side-chains except those of
the mutations and possibly nearby residues, which are to be moved ONLY
if necessary to void steric clashes.
Thus far I have tried
Selecting all but the mutated atoms and setting
env.edat.nonbonded_sel_atoms = 2
a.library_schedule = autosched.slow
a.md_level = None OR a.md_level = refine.very_fast
a.repeate_optimization = 3
It is not clear to me exactly what each refinement protocol does. I
would appreciate any assistance in understanding this.
David