ABF in various simulations

From: stefhoor (fabracht1_at_gmail.com)
Date: Mon May 17 2010 - 08:30:36 CDT

I need to calculate the free energy of dimerization using ABF. The problem
is that the cluster rules here allow me only to run 24Hs maximum simulation
time. So, what I usually do is to separate my simulations into several
different subsimulations and in the and concatenate all the files I need to
analyse. Would that be possible with ABF.
I have tried doing so by writing 5 different parameters.conf files and 5
different Distance.in files (Distance.in being the files with parameters for
the ABF).
Each of the Distance.in files covers a part of the lower and upper distance
to monitor,i.e., the first file contains the lines
lowerboundary 2.0
upperboundary 7.6
the second file
upperboundary 7.6
upperboundary 13.2
and so on and so forth.
Is that a correct approach? Or am I doing something wrong?
Thank you

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