Re: [ccp4bb] About weighting factor settings in new ccp4i2

[Christian Roth]

The simple matrix weighting option (x-ray/restraints weight) is under 
main refinement option and set automatically. Change that to manually 
and you can put the value in if you want to avoid too many keywords. 
There is even an option in advanced parameters to run several quick 
refinements to get an idea which weight might be best. Of course this is 
by far not as sophisticated as PDB-REDO.


Christian


Am 24.07.2017 um 23:41 schrieb Jon Agirre:

Dear Xu,

you can input those keywords in the text box under 'Advanced options' 
in the 'refinement' task. Just make sure you click somewhere else 
after you're done putting the keywords in in order to have the text 
validated by the interface.


Best regards,
Jon

On 24 July 2017 at 23:01, Liu, Xu > wrote:


Hi,

In the new cpp4-7.0.042 (ccp4i2), where can I put in the weighting
factor for B factor restrain weight (the ‘WBSKAL' setting) and/or
x-ray terms relative to geometric restrains (the ‘MATRIX’ setting
) in refmac5? Basically I want to plug in those weighting factors
from pdbredo into REFMAC5 for a few more refinement but cannot
find in new ccp4.

Thanks!



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--
Dr Jon Agirre
York Structural Biology Laboratory / Department of Chemistry
University of York, Heslington, YO10 5DD, York, England
http://www.york.ac.uk/chemistry/research/ysbl/people/staff/jagirre/
Twitter: @alwaysonthejazz
+44 (0) 1904 32 8270

Re: [ccp4bb] About weighting factor settings in new ccp4i2

[Jon Agirre]

Dear Xu,

you can input those keywords in the text box under 'Advanced options' in
the 'refinement' task. Just make sure you click somewhere else after you're
done putting the keywords in in order to have the text validated by the
interface.

Best regards,
Jon

On 24 July 2017 at 23:01, Liu, Xu  wrote:

> Hi,
>
> In the new cpp4-7.0.042 (ccp4i2), where can I put in the weighting factor
> for B factor restrain weight (the ‘WBSKAL' setting) and/or x-ray terms
> relative to geometric restrains  (the ‘MATRIX’ setting ) in refmac5?
> Basically I want to plug in those weighting factors from pdbredo into
> REFMAC5 for a few more refinement but cannot find in new ccp4.
>
> Thanks!
>
> 
>
> This e-mail message (including any attachments) is for the sole use of
> the intended recipient(s) and may contain confidential and privileged
> information. If the reader of this message is not the intended
> recipient, you are hereby notified that any dissemination, distribution
> or copying of this message (including any attachments) is strictly
> prohibited.
>
> If you have received this message in error, please contact
> the sender by reply e-mail message and destroy all copies of the
> original message (including attachments).
>



-- 
Dr Jon Agirre
York Structural Biology Laboratory / Department of Chemistry
University of York, Heslington, YO10 5DD, York, England
http://www.york.ac.uk/chemistry/research/ysbl/people/staff/jagirre/
Twitter: @alwaysonthejazz
+44 (0) 1904 32 8270

[ccp4bb] About weighting factor settings in new ccp4i2

[Liu, Xu]

Hi,

In the new cpp4-7.0.042 (ccp4i2), where can I put in the weighting factor for B 
factor restrain weight (the ‘WBSKAL' setting) and/or x-ray terms relative to 
geometric restrains  (the ‘MATRIX’ setting ) in refmac5? Basically I want to 
plug in those weighting factors from pdbredo into REFMAC5 for a few more 
refinement but cannot find in new ccp4.

Thanks!



This e-mail message (including any attachments) is for the sole use of
the intended recipient(s) and may contain confidential and privileged
information. If the reader of this message is not the intended
recipient, you are hereby notified that any dissemination, distribution
or copying of this message (including any attachments) is strictly
prohibited.

If you have received this message in error, please contact
the sender by reply e-mail message and destroy all copies of the
original message (including attachments).