On Wed, Dec 05, 2012, Brown, Kyle wrote:
>
> I am interested in dynamic-ensemble refinement as described by in the
> following article:
>
> http://www.nature.com/nature/journal/v433/n7022/full/nature03199.html
>
> The authors use CHARM. I would prefer to use AMBER. Does AMBER have
> the functionality to generate NMR derived order parameter restraints for
> use in refinement? I do not see this explicitly stated in the AMBER 12
> Manual, but am curious if there is a work around or if this feature is
> under development.
Sorry for the long delay in my reply. As you have probably guessed, Amber
doesn't really have any such capability. The LES facility allows a type of
ensemble refinement, but order-parameter restraints have not been implemented,
as far as I know.
...regards...dac
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Received on Thu Dec 20 2012 - 07:00:04 PST
