Automated equilibration detection

[matteoaldeghi]

As possible enhancement, I wonder whether it might be useful to have an option to determine the windows' equilibration period automatically as suggested by John Chodera here:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00784

It could complement the time-reversed convergence plots, providing an additional estimate of the equilibrated region?

[davidlmobley]

Yes, this would be great to have. It's unlikely I'm going to be able to
have someone put this in in the short term, but I'm open to a PR which
would add this if you're interested in adding it.

Thanks.

On Thu, Apr 28, 2016 at 2:34 AM, Matteo Aldeghi [email protected]
wrote:

As possible enhancement, I wonder whether it might be useful to have an
option to determine the windows' equilibration period automatically as
suggested by John Chodera here:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00784

It could complement the time-reversed convergence plots, providing an
additional estimate of the equilibrated region?

—
You are receiving this because you are subscribed to this thread.
Reply to this email directly or view it on GitHub
#88

David Mobley
Associate Professor
Department of Pharmaceutical Sciences
Department of Chemistry
3134B Natural Sciences I
University of California, Irvine
Irvine, CA 92697
[email protected]
work (949) 824-6383
cell (949) 385-2436

[matteoaldeghi]

Hi David, sure I can try have a go at this at some point...