From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Mon Dec 03 2007 - 18:13:40 CST
Hi Jason,
On Dec 3, 2007 2:18 PM, Jason O'Young <joyoung_at_uwo.ca> wrote:
> Hi All,
>
> I have another ABF question.
>
> How does the fullsamples parameter work? Is the ABF applied after ALL
> bins have accumulated the number of samples specified? Or is it only
> required of the current bin being sampled? I tired looking at the
> source code and I couldn't figure it out...
The number used is just the number of samples in the current bin: the
goal is to have a reasonable *local* estimate of the bias. The
situation is a little more complicated when smoothing is used, in
which case an effective number of samples involving neighboring bins
is used.
Also, there is a linear ramp: a scaled-down force starts being applied
when the number of samples reaches half of fullSamples, and the
scaling factor reaches 1 when Nsamples = fullSamples. This avoid
sudden jumps in the biasing force. The documentation should definitely
be more explicit on this...
> Additionally, is there a way to output the Fabf applied?
Not currently, but it would be easy to add. I don't have time to do it
now, but you could add a print statement for variable $F at line 294
in abf_script.tcl, that should do it. You may want to set an output
frequency to avoid flooding the output: just test the variable
$timestep.
Best,
Jerome
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