Re: Boundary potential of colvar alpha not working?

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Thu Oct 13 2011 - 10:23:41 CDT

On 13 October 2011 16:03, Yun Luo <luoyun724_at_gmail.com> wrote:
> Hi Jerome,
> Maybe I asked too many questions at the same time. Sorry about the rush. My
> first question is: if the wallpotential can be applied to colvar alpha
> without turning on the extendedLagrangian?

The answer is yes.

> Because in ug, it says "System
> forces are available currently only for the following components: distance,
> distanceZ, distanceXY, angle, dihedral, rmsd, eigenvector and gyration." .
> The colvars alpha is not included in calculating system forces.

If you are just applying wall potentials, there is no need to
calculate system forces, so you don't need extendedLagrangian.

Best,
Jerome

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