Re: FW: ABF error calculation

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Sat Dec 12 2009 - 03:53:07 CST

Dear Valeria,

In the colvars module, the instantaneous force is called "system
force". You can save it to the colvar trajectory file by adding the
outputSystemForce option within a colvar {} block. The length of the
run is entirely up to you; so is deciding whether the statistics you
get are meaningful.

Best,
Jerome

2009/12/11 Valeria M. <hakubai_kou_at_hotmail.com>:
>
> Dear NAMD Users :
>
> I want to compute the error in ABF calculations, as it is explained by
> Rodriguez et. al. I understand that I need the instantaneous component of
> the force, but I don't know how can I get it. I mean, I've already done the
> energy calculation, and I want to get the instantaneous force, but I don't
> want to run the ABF calculation again. Is it possible to get this
> information with a short run?
>
> Thanks in advance,
>
> Valeria.
>
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