membrane system displacing in z during ABF or metadynamics

From: Yogesh Sharma (
Date: Tue Dec 28 2021 - 04:58:26 CST

Hi all,
I am studying ligand transport through membrane protein but during longer
simulation runs. I can see shift in membrane and protein system in z
direction. Most probably due to forces applied on ligand. Can someone guide
me through how can i avoid this ? Is it okay, if i restrain lipid head
groups to avoid this movement and how likely is it that this shift in z
will effect my pmf with respect to protein z coordinates ( since protein
and membrane is getting displaced along z by the ligand).
 looking forward for your suggestions.

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