29 Apr
2010
29 Apr
'10
10:49 p.m.
What if you do like this? "strategy=rigid_body+individual_sites" "sites.individual=chain A and resid 36" "sites.rigid_body=chain A" "sites.rigid_body=chain B"
During rigid-body refinement, the bonds/angles/dihedrals/nonbondeds to the non-refined sites are not restrained. This could seriously mess up the geometry. In addition, rigid-body refinement and individual refinement will only run alternatingly. I'd be surprised if the parameter combination above did much good, but you never know before you try it. Simultaneous refinement of individual sites and (small) rigid bodies with full use of restraints is on our long-term wish list. Ralf