Unusual WT-Metadynamics gaussians heights

From: Bruno Cuevas Zuviría (bruno.czuviria_at_upm.es)
Date: Mon Nov 12 2018 - 04:25:08 CST

Hi all

I am working in a ligand-protein system using well tempered
metadynamics. It was on my understanding that gaussians height should
decrease according to the underlying free-energy landscape that is drawn
by the gaussian deposition, so gaussians should never be larger than the
maximum value that was set.

However, I am reading from the hills file values higher (~0.3kcal/molA)
than what I set (0.1kcal/molA). Why is this? Could it be related with
the fact that my colvar has run out of the grid? Or with the fact that I
am running a re-started colvars simulation?

The colvars config file I am using is this one:

https://gist.github.com/BrunoCuevas/3441584d7fc944bb1b97c2dbd90ce487

Thanks in advance!

-- 
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Bruno Cuevas Zuviría
Universidad Politécnica de Madrid
Centro de Biotecnología y Genómica de Plantas - UPM/INIA
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