RE: ABF question

From: Patrick Yee (pyee_at_nd.edu)
Date: Tue May 25 2010 - 13:38:33 CDT

Jerome,

Could you elaborate on what you mean by "building specific
combinations of colvars components"? Do you mean when using
multidimensional colvars or when using colvars comprised of more than
one atom? Listing a few examples would be helpful.

Thanks,

Pat

On 5/25/10, Jérôme Hénin <jhenin_at_ifr88.cnrs-mrs.fr> wrote:
> Hi Arturas,
>
> > ABF tutorials does not use 'oneSiteSystemForce', while manual tells that it should be used with ABF and I would be doing it. Maybe by 'abf' declarations it is set by default ... Could someone clarify ?
>
> This is a bit technical. That option is never needed in simple cases
> (one variable made of one component). It is only needed when building
> specific combinations of colvar components, or running
> multidimensional ABF on specific sets of colvars, when these are
> defined based on sets of atoms that overlap. In any other case, you
> don't have to worry about it.
>
> > Are there more examples of ABF with NAMD 2.7x apart tutorial ?
>
> There have been a few discussions on this list involving examples, you
> can search the archive for them. If you need help achieving something
> specific, we can discuss it on the list, which will increase the
> number of documented examples.
>
> Jerome
>
>

--
Pat Yee - ChEg 2011
Vice President of Am. Inst. of Chemical Engineers at ND
Director of Interview Preparation for ND Consulting Consortium
-- 
Pat Yee - ChEg 2011
Vice President of Am. Inst. of Chemical Engineers at ND
Director of Interview Preparation for ND Consulting Consortium

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