Re: ABF Not Sampling Whole Window

From: Jérôme Hénin (
Date: Tue Sep 08 2020 - 11:18:32 CDT

Hi Ethan,

The question I think can help understand the situation is: what is your system doing during those simulations? To make it more explicit: what is your sampling coordinate doing, and what is the rest of the system (the other degrees of freedom) doing?


----- On 4 Sep 20, at 1:35, Ethan Croitoru wrote:

> Hello,
> I am running ABF to calculate potential mean force between two
> transmembrane alpha helices in a membrane, using this tutorial (
> using a coarse-grained martini system. In one window I am having sampling
> issues, where there are 0 samples from the last 3/4th of the bins, but all
> my other windows have fine sampling. I ran 6 subsequent jobs in that
> window, and sampling increased up to the third run, but stayed the same for
> the last three runs. I was wondering what I can do to make sure that the
> whole window gets sampling, since running more runs doesn't seem to be
> helping anymore.
> Thanks in advance,
> Ethan

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