Craig McElroy wrote:
Hi all,
I'm refining a structure in refmac and for some reason it does not
seem to constrain bond lengths so when I look at the structure after
refinement many of the bonds are broken (i.e. too long). I know that
you can add distance restraints in the geometric restraint section,
but it seems to me like bond lengths should be a constraint not a
restraint. Is there a way to constrain the bond lengths?
Thanks
Craig
bonds do need restraints - there is quite valid deviation in them
depending on their environment..
But maybe you should tighten all the restraints - reduce the number in
MATRIX WEIGHT to impose tighter geometry..
Eleanor
