Re: Doubt about ABF and PMF file generation

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Nov 12 2019 - 17:27:01 CST

Hi,

The PMF is significant. It is generated by solving a Poisson equation. It
is optimal in the sense that its numerical gradient is as close as possible
to the ABF gradients, given the boundary conditions. It's better than that
generated by the abf_integrate tool because the algorithm is deterministic,
and its convergence is much better behaved.

Jerome

On Mon, 11 Nov 2019 at 21:20, Ercalary . <ercalary20_at_gmail.com> wrote:

> Dear NAMD community, I have the following doubt about the pmf generation
> when I apply abf in two dimensions. Is the PMF that is generated meaningful
> or I should work only with the gradient file instead?
>
> Beforehand thank you very much!
>

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