ABF using distance-com but with negative xiMin

From: Philip Fowler (philip.fowler_at_bioch.ox.ac.uk)
Date: Fri Jan 11 2008 - 09:21:48 CST


I am using the adaptive biased forcing method to calculate the
potential of mean force through a pore. I therefore define abf1 as the
atoms lining the pore and abf2 as the ion I am moving through the pore.

My problem is that xiMin seems only to be able to take positive values
even if I set it to be negative which I need in order to move the ion
all the way along the pore.

(a) Am I correct that xiMin can only be >= 0 for distance-com?
(b) If so, does anyone have another ABF reaction coordinate Tcl file
that fixes this
(c) or does anyone have any other ideas?


--Phil Fowler

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