The scale, the bulk solvent and the likelihood's parameters are held within a macro-cycle; refitting them
twice as often, with 10 L-BFGS iterations on the positions and 5 on B per cycle (was 25 and 15), lowered
R-free on a 1.65 A deposited model from 0.2218 to 0.2189 with B held, and halved what B refinement cost
there, at the same number of evaluations.
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_015CeEGgpKdfkCTJb3YNMJcu
(cherry picked from commit 8021d0cfc0bd56b1cc149a40df72ed78f35367c8)
leonarski_f
789bd37606