From: Yogesh Sharma (
Date: Fri Nov 26 2021 - 11:53:01 CST

Hi users
I am trying to pull a ion through nanotubes. I was building on the NAMD
tutorial. i divided my tube in 3 parts But the PMF in each part is
increasing exponentially. considering force optimization i tried setting
lower/upperwallconstants from 1, 5, 10, 100 but still results are similar.

I wanted to know the concept of convergence in ABF. Does that mean one
has to simulate long enough so that ion in the window moves without
restriction or just one permeation event in the window is enough to get
It will be great if anyone can help me get the basic ABf procedure and what
are the parameters one needs to be careful about?

factors affecting PMf calculation 1. initial position 2. simulation time
(what if a single transport event in the specified window is occurring in
just 25 ps should one keep simulating for long or stop?) 3. optimize force
 apologies for long text.