[phenixbb] how not to refine residue X?

Murpholino Peligro murpholinox at gmail.com
Tue Jan 19 11:09:11 PST 2016


Problem solved.
Thanks.


2016-01-19 12:43 GMT-06:00 Pavel Afonine <pafonine at lbl.gov>:

> Hi Murpholino,
>
> disable individual_sites_real_space which at present is not respecting
> sites.individual selections.
> SA is also not respecting sites.individual but refines entire model.
>
> Let me know if this does not solve the problem.
>
> Pavel
>
>
> On 1/19/16 10:31, Murpholino Peligro wrote:
>
> Hi.
> How to tell phenix.refine to leave residue X during refinement?
>
> I already tried in the .eff
>
> >>>
> strategy = *individual_sites *individual_sites_real_space rigid_body \
>                *individual_adp group_adp tls *occupancies group_anomalous
>     sites {
>       individual = not (chain A and resid 97)
>
> <<<
>
> But resid 97 is being moved to another position.
>
> I am using phenix.refine_1.10.1-2155
>
> Thanks
>
>
>
>
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