From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Sat Jan 21 2017 - 15:21:21 CST
You cannot use it with straight ABF, because its inverse gradients
(necessary to measure a colvar's system force) are not implemented.
You can use it with any other biasing method implemented in Colvars
(metadynamics, SMD, umbrella sampling, linear restraints, etc) including
extended-system ABF, where the system force is approximated through the
introduction of a virtual particle, whose force can be measured.
For more details, you can access the updated manual at:
https://github.com/colvars/colvars
or:
https://colvars.github.io
Giacomo
On Sat, Jan 21, 2017 at 12:30 PM, Douglas Houston <
dhouston_at_staffmail.ed.ac.uk> wrote:
> Hi,
>
> Can the colvars variable 'alpha' be used in conjunction with ABF? I'm
> asking because it's not in the list here:
>
> http://www.ks.uiuc.edu/Research/vmd/current/ug/node234.html#
> SECTION001651100000000000000
>
> But it looks like people are using it:
>
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l.
> 2010-2011/3976.html
>
> Cheers,
> Doug
>
>
>
> --
> The University of Edinburgh is a charitable body, registered in
> Scotland, with registration number SC005336.
>
>
-- Giacomo Fiorin Associate Professor of Research Institute for Computational Molecular Science (ICMS) College of Science and Technology, Temple University 1925 North 12th Street (035-07), Room 704D Philadelphia, PA 19122-1801 Phone: +1-215-204-4213 Scholar: http://goo.gl/Q3TBQU Personal: http://giacomofiorin.github.io/ Lab page: https://icms.cst.temple.edu/members.html *"As computer programmers we have a responsibility to make sure that we run the computers instead of the computers running us."* - Steve Oualline
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