Re: ABF with alpha colvar?

From: Giacomo Fiorin (
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:


On Sat, Jan 21, 2017 at 12:30 PM, Douglas Houston <> wrote:

> Hi,
> Can the colvars variable 'alpha' be used in conjunction with ABF? I'm
> asking because it's not in the list here:
> SECTION001651100000000000000
> But it looks like people are using it:
> 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
Lab page:
*"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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