Number of MC steps in ABF integrate gives entirely diferent surfaces

From: Branko (
Date: Thu Jan 14 2010 - 04:42:14 CST


With the little help of my friends skilled in programming abf_integrate
is now fictional, but when one use different number of MC steps (10000
vs. 2000000) resulted free energy surfaces are entirely different. All
other parameters are holding on default --t 500 --m 1 --h 0.01 --f 0.5.
Please advise me how rationally and reasonably to choose number of steps
to obtain realistic results. Thanks a lot in advance.


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