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:


Thanks in advance!

Bruno Cuevas Zuviría
Universidad Politécnica de Madrid
Centro de Biotecnología y Genómica de Plantas - UPM/INIA
El software de antivirus Avast ha analizado este correo electrónico en busca de virus.

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2019 - 23:20:20 CST