[phenixbb] "standard" monomer restraints

Pavel Afonine pafonine at lbl.gov
Wed Jan 10 15:59:59 PST 2018


Which is not Phenix.. So that explains the difference.

Question for Nigel is: why elbow.where_is_that_cif_file pulls cif from 
CCP4 distribution?

Pavel

On 1/10/18 14:57, wtempel wrote:
> $CCP4/lib
>
> On Wed, Jan 10, 2018 at 5:53 PM, Pavel Afonine <pafonine at lbl.gov 
> <mailto:pafonine at lbl.gov>> wrote:
>
>
>         ideal O3'-C3' bond in *geo is 1.422, which interestingly
>         matches C3*-O3* in `modules/chem_data/geostd/t/data_TD.cif`.
>
>
>     This is expected. I would be worried if they didn't match. So,
>     1.422 is what actually used.
>
>         `elbow.where_is_that_cif_file DT` pointed me to
>         `${CLIB}/data/monomers/d/DT.cif`, where O3'-C3' is (now, but
>         may be not at time of *geo generation) 1.431.
>
>
>     What is ${CLIB} ? I'm wondering because Phenix distribution does
>     not have "data/monomers" folders (if I remember correctly).
>
>     Pavel
>
>
>
>
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