[phenixbb] real space rotamer restrains

Pavel Afonine pafonine at lbl.gov
Mon May 10 10:42:37 PDT 2021


Dear Leonid,

thanks for sharing this and for your patience while waiting for the fix!

All the best!
Pavel

On 5/10/21 06:36, Leonid Sazanov wrote:
> Dear Pavel,
>
> Many thanks for this fix!
>
> Using local_grid_search now does not produce those rare outliers - 
> illustrated in the attachment for the benefit of others.
>
> "Before" is the earlier version refine run and "after" is using 
> phenix/1.20-dev-4224.
>
> Best wishes,
>
> Leonid
>
>
> On 27.04.21 01:46, Pavel Afonine wrote:
>> Dear Leonid,
>>
>> this is fixed now, residues won't leave good density any more. Next 
>> nightly build (dev-4218):
>>
>> http://phenix-online.org/download/nightly_builds.cgi?show_all=1
>>
>> should have the fix.
>>
>> Please note, this is not the official released version meaning that 
>> while it is automatically tested it is not tested as thoroughly as 
>> regular official releases. With this in mind, it is advisable to keep 
>> around whatever version you are using currently just in case while 
>> using the latest nightly!
>>
>> Let us know should you discover any more problems!
>>
>> Cheers,
>> Pavel
>>
>>
>> On 4/26/21 13:53, Pavel Afonine wrote:
>>> Dear Leonid,
>>>
>>> thanks for sharing files and my apologies for slow replies.
>>>
>>> I was able to reproduce the issue and I'm on it investigating right 
>>> now. I agree, this looks bad!
>>>
>>> More soon as progress happens.
>>>
>>> All the best!
>>> Pavel
>>>
>>>


More information about the phenixbb mailing list