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Re: [ccp4bb]: refmac5 atomic refinement using TLS parameters - without TLS refinement
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I'm afraid the way it's set up at the moment, you do need
to have at least REFI TLSC 1 to incorporate the TLS parameters.
But 1 cycle should not be too time-consuming I hope. (The time
at the beginning is setting up restraint information - not the
TLS refinement.)
Regards,
Martyn
>
> Dear all,
>
> When I use TLS-refinement and after that individual atomic
> refinement I noted that the individual atomic refinement hadn't really
> converged and that I want to take some more individual atomic
> refinement steps without redoing the TLS refinement part because for me it
> is very time-consuming.
>
> How do I set the keywords of refmac5 to use my TLSOUT parameters (but
> without TLS-refinement) for the next round of individual atomic
> refinement ?
>
> I tried:
> TLSIN tlsout \ (from previous run)
> REFI TLSC 0
> #BFACtorSET_to 40 (comment)
> REFInement TYPE RESTrained RESOLUTION 25.0 2.4
> REFInement RESIdual MLKF
> REFInement BREFinement ISOTropic
>
> and:
> TLSIN tlsout \
> #REFI TLSC 20 (comment)
> #BFACtorSET_to 40 (comment)
> REFInement TYPE RESTrained RESOLUTION 25.0 2.4
> REFInement RESIdual MLKF
> REFInement BREFinement ISOTropic
>
> Both of these tries doesn't seem to use the refined TLSOUT parameters
> (see below) at all. The tlsout file which can be read if I put "REFI TLSC
> 1" for the new round (but I don't want to do that).
>
> The tlsout file:
>
> TLS Chain A
> RANGE 'A 18.' 'A 363.'ALL
> ORIGIN -36.905 94.420 11.457
> T 0.4636 0.3338 0.3753 0.1842 0.2181 0.2561
> L 3.0413 3.2238 1.1518 -1.4619 -0.4261 0.2782
> S -1.0422 0.6280 0.9229 1.0479 -0.7273 -1.1200 -0.5326 -0.1830
>
> TLS Chain B
> etc.
>
> I hope someone can help me out of this.
>
> Best Regards
>
> Martin
>
>
> --------------------------------------------------
> Martin Moche
> Department of Medical Biochemistry and Biophysics
> Doktorsringen 9A1
> Karolinska Institutet 171 77 Stockholm, Sweden
> Tel. 0046-(0)8-728 76 98
> Fax. 0046-(0)8-32 76 26
> --------------------------------------------------
>
>
--
**************************************************************************
* *
* Dr. Martyn Winn *
* *
* Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, ENGLAND *
* Tel: +44 1925 603455 E-mail: m.d.winn@ccp4.ac.uk (personal) *
* Fax: +44 1925 603825 E-mail: ccp4@ccp4.ac.uk (CCP4 problems) *
* URL: http://www.dl.ac.uk/CCP/CCP4/martyn/martyn.html *
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