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[ccp4bb]: refmac5 atomic refinement using TLS parameters - without TLS refinement
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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
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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
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