[phenixbb] torsion NCS and SA

Jeff Headd jjheadd at lbl.gov
Thu Apr 19 09:40:02 PDT 2012


Hi Dirk,

On second look, there was a bug in how the torsion NCS restraints are
handled by the torsion SA code. The job will run fine, but the torsion NCS
restraints were not being included in the energy calculation. I've fixed
this problem and checked in the change, so the next nightly build will
reflect this.

Jeff

On Thu, Apr 19, 2012 at 8:25 AM, Jeff Headd <jjheadd at lbl.gov> wrote:

> Hi Dirk,
>
> Yes, it should be safe to use torsion NCS with torsion SA. If you run into
> trouble with it, please let me know.
>
> Jeff
>
> 2012/4/19 <dirk.reinert at boehringer-ingelheim.com>
>
>> **
>>
>> Dear all,
>>
>> Is it safe to use torsion NCS (refinement.ncs.type=”torsion”) and
>> torsion SA (refinement.main.simulated_annealing_torsion= “true”) as a
>> default?
>>
>> Thanks for advice,
>>
>> Dirk
>>
>> ---
>>
>> Dr. Dirk Reinert
>>
>> Boehringer Ingelheim Pharma GmbH & Co. KG
>>
>> Dept. Lead Identific. and Optim. Sup. Ge
>>
>> Tel.: +49 (7351) 54-97892
>>
>> Fax: +49 (7351) 83-97892
>>
>> mailto:dirk.reinert at boehringer-ingelheim.com<dirk.reinert at boehringer-ingelheim.com>
>>
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