From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Thu Jan 14 2016 - 17:38:51 CST
This sounds correct.
On 14 January 2016 at 23:11, Felipe Merino <
> Dear all,
> This is a slightly off topic question, but I had a small doubt which I
> know somebody there can help me with. I have some umbrella sampling
> simulations with the bias applied to a specific set of atoms. I'd like to
> know now the PMF along a slightly different CV. Since both are highly
> correlated, the biasing on one pretty much allows me to explore the second.
> In my understanding, this should not be a problem given that I know the
> value of both CVs for each point, and therefore I can keep track of the
> bias on the system, and perform the re-weighting of the trajectories based
> on the new CV and it's associated bias. Of course, the histograms are
> rather noisy and the PMF looks a bit ugly, but it quite matches what I was
> Am I missing something here or does this sound correct?
> I'd appreciate a lot some comments on the topic.
> Felipe Merino
> Max Planck Institute for Molecular Physiology
> Department of Structural Biochemistry
> Otto-Hahn-Str. 11
> 44227 Dortmund
> Phone: +49 231 133 2306
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