Re: ABF - PMF Calculation

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Fri Dec 14 2007 - 11:15:15 CST

Hi Jason,
You are correct: the forces that go into the estimator for the free
energy derivative are forces from the force field only, excluding the
ABF bias.
Jerome

On Dec 14, 2007 11:00 AM, Jason O'Young <joyoung_at_uwo.ca> wrote:
> Hi All,
>
> This is a relatively naive question.
>
> In the ABF method, dA/dXi is equal to the negative average force at
> bin Xi. If the abf ensures that the average force in every bin
> ultimately reaches zero, wouldn't the pmf converge to a horizontal
> line? Or does the accumulation of forces in a particular bin exclude
> the abf?
>
> Thanks in advance!
> Jason
>
>

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