16 Nov
2014
16 Nov
'14
10:19 p.m.
I will leave it to others to debate the wisdom of this strategy, but to answer the purely technical question: On Sun, Nov 16, 2014 at 2:06 PM, Guenter Fritz < [email protected]> wrote:
Is it possible to use protein and water atoms from the reference models to generate restraints for the low resolution refinement?
I don't think so. You'll probably find it easier to refine the atoms separately, i.e. one run with reference model and the individual sites selection set to "not resname HOH", followed by a run with harmonic restraints on waters and selection "resname HOH". Alternately, you could try applying harmonic restraints to the entire model, although I suspect that the waters and protein require different weights (or sigmas). -Nat