Re: Using ABF to explore the conformational space of a spin label attached to a membrane protein

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed Jan 19 2011 - 09:23:03 CST

On 19 January 2011 13:53, Ajasja Ljubetič <ajasja.ljubetic_at_gmail.com> wrote:
> <write histogram or have a running average of a colvar not in abf>
> I'm happy to report that  having multiple histogram blocks in addition to
> the ABF block works beautifully. At the same time it's also possible to run
> the analysis.
> One question regarding the runAveStride:
> Is this the number of steps between two points inside the length window? so
> if I have runAveStride 10 and runAveLength 100, then it will only average
> ten points?
> What I would really like is to output every 100th step the average for the
> last 100 steps.

This is not strictly speaking a running average, and not supported by
the current code. Your best choice here is to save a colvar trajectory
with sufficient time resolution.
Cheers,
Jerome

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