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.
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