You can use harmonic restraint. There is no option on the interface.
However you can create and use keyword file on the interface.
In the keywords file you need to give instruction where you want to
put harmonic restraints. Syntax is:
for particular atom:
external harmonic chain [ch] residue [res] insertion [ins] atom [n]
[altcode [a]] [sigma [value]]
or for residue range:
external harmonic residues from [residue_number] [chain_name] to
[residue_number] [chain_name] sigma [value] sigma 0.1
example:
external harmonic chain A residue 225 atom CA
external harmonic residues from 225 A to 250 A sigma 0.02
For details of this and other keywords see:
www.ysbl.york.ac.uk/refmac
regards
Garib
P.S. Disclaimer: Also I have implemented it, I personally do not like
very much harmonic restraints
P.P.S.S. Instructions how to use a keyword file can be found in:
www.ysbl.york.ac.uk/refmac/Presentations/Refmac_Erice_workshop.ppt,
slides 47-50
On 17 Jul 2010, at 02:53, Tzu-Ping Ko wrote:
Dear CCP4BB users:
I have recently switched to use REFMAC5 instead of CNS in the final
refinement of a structure. The TLS method gave much better R/Rfree
values than did CNS (17/22 vs 25/28 at 2A).
In CNS there is a harmonic term to tether some specified atoms to
their original positions. I use this especially for water molecules.
Does REFMAC5 have a means to do the similar task?
Sincerely,
Ping Ko
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T z u - P i n g K o < kotp...@gate.sinica.edu.tw >
Institute of Biological Chemistry
Academia Sinica, Nankang, Taipei 11529, Taiwan
Tel. +8862 2785 5696 ext 5011 FAX. +8862 2788 9759
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