But of course. This is what mixed refinement is for - the easiest was
to get it to work is probably somehow generating anisou records for all
the atoms and then doing something like "egrep -v 'ANISOU|HOH'" on the
pdb file. Mixed refinement will then refine only the atoms with
pre-existing anisou records (e.g. non-waters) anisotropically.
On Thu, 2010-07-15 at 10:06 -0700, xaravich ivan wrote:
> Dear CCP4bb,
>
> Can I refine anisotropic ADPs for macromolecule only, while isotropic
> ADPs for water, simultaneously in ccp4? I have a 1.1.5 Angs data and
> when I refine anisotropically the rfactor/rfree difference is 6. Is it
> true that if I could refine the macromolecule anisotropically and the
> waters isotropically it would result in better R values?
>
> Ivan
--
"I'd jump in myself, if I weren't so good at whistling."
Julian, King of Lemurs
