[phenixbb] TLS-derived anisoU restraint

Pavel Afonine PAfonine at lbl.gov
Mon Dec 14 08:50:59 PST 2009

Hi Bryan,

if you are using "TLS + individual adp" then using "optimize_wxu" is 
currently all you can do to alter the default weight, since the rest is 
optimized and is done automatically internally by the program.

You can try playing with "wu" parameter, although I'm not sure - may be 
it is also automatically adjusted internally...

It's in the to-do list to give it more flexibility.


On 12/14/09 8:33 AM, Bryan W. Lepore wrote:
> is wxu the easiest - perhaps indirect - way to restrain anisoU's 
> derived from TLS?
> under the target_weights scope i see :
> wxu_scale
> fix_wxu
> optimize_wxu <-already using this
> .... b/c i want to pull back some anisoU deviations across C-N.
> -bryan
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