Hi Greg,
you can generate secondary structure restraints definitions for Refmac
using this command:
phenix.secondary_structure_restraints model.pdb format=refmac
Pavel.
On 5/5/10 4:33 AM, Gregory Bowman wrote:
Hi -
I am refining a low (3.7Å) structure with refmac(5.5.0091), and am
having trouble maintaining some secondary structure elements. I would
like to restrain the H-bonding in clear secondary structural elements,
which should help prevent carbonyls in helices from flipping out, etc,
but have not had success doing this so far. As I understand it, it is
not correct to put a LINK restraint for hydrogen bonds in refmac, and
instead the HYDBND keyword should be used. How do we specify these
HYDBND restraints (putting them in the header of XYZIN doesn't seem to
work), and is there a (simple) way to decrease the tolerance for
breaking these bonds?
Thanks,
Greg
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