Dear Graeme,
The WIGL instruction in SHELXL does exactly that, and has some useful
options.
http://shelx.uni-ac.gwdg.de/SHELX/shelxl_html.php#WIGL
Best wishes, George
On 08/17/2017 05:17 PM, Graeme Winter wrote:
> Dear All,
>
> Is there a protocol out there to gently perturb atomic positions so that re-running refinement can essentially put them back without bias from the original refinement? In particular, if trying to perform the Karplus and Diederichs paired refinement protocol, I do not want to run the lower resolution refinements with the "memory" of the weak high resolution data present... and only have the refined structure to work from...
>
> Am using refmac5, but any pdb randomizer would hit the spot
>
> Many thanks Graeme
>
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-33021 or +49-5594-227312
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