Hi
Waters are not restrained in any case. There are only antibumping
restraints for waters. If you want to remove them then please let me
know and I will send you instructions how to do it.
If you want to remove (or relax) restraints from ligand you need to
edit your dictionary for this ligand and put sigma values very high.
It effectively will reduce the effect of restraints on that ligand.
regards
Garib
On 28 Mar 2010, at 00:08, John Bruning wrote:
Hi,
I would like to use Refmac (via ccp4i) to do normal restrained and
TLS refinement. But, I would like all restraints to be removed from
one ligand and one water only (everything else restrained as
usual). How can I do this? I have what I think is a reaction
intermediate that I want to be placed where it should by density
alone, ignoring clashing.
Thanks,
John
