From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Sat Nov 03 2007 - 10:37:48 CDT
Dear Vlad,
Shortly put, no, there is no direct way to estimate a priori the
required time. You can find an attempt at an answer there:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/6808.html
Also, a list of real-world studies performed using ABF can be found on
this page:
http://www.edam.uhp-nancy.fr/ABF/applications.html
They may help you get a sense of the cost and benefits of the method,
depending on the system.
Jerome
On 11/3/07, Vlad Cojocaru <Vlad.Cojocaru_at_eml-r.villa-bosch.de> wrote:
> Dea NAMD users,
>
> I am doing some tests with the ABF method and I would like to ask you
> whether there is any way to estimate the length of an ABF simulation
> that is necessary to span the reaction coordinate values from XiMin to
> XiMax in dxi bins ? In other words, having one set of parameters is it
> possible to calculate how long the simulation needs to be ?
>
> Thanks
>
> Best wishes
> vlad
>
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