From: Hugh Martin (hughtendo_at_gmail.com)
Date: Wed Dec 09 2009 - 09:08:30 CST
Hello,
In the NAMD2.7b1 implementation of ABF, I notice that neither the "dSmooth"
option, nor an equivalent, is present. It is also not included in the
revised tutorial. It's purpose was initially:
"to alleviate the deleterious effects due to abrupt variations of the force,
the corresponding fluctuations are smoothed out, using a weighted running
average over a present number of adjacent bins, in lieu of the average on
the current bin"
Does the new implementation avoid these effects without the 'dSmooth'
parameter?
Many thanks,
Hugh
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