Re: [votca] Defining spline min/max for FM

[Christoph Junghans]

I am not a force marching expert, but if I remember correctly, VOTCA doesn't support non-continuous regions.

Christoph

Christoph Junghans

Web: http://www.compphys.de

On Fri, Jul 25, 2025, 04:37 Franz Goerlich <frgo...@gmail.com> wrote:

Hello all,

My system is the liquid hexane example. I want to fit a potential for a different mapping though, in which I keep the four central carbon atoms as my CG beads. These also define a dihedral angle, which I would like to fit with splines during FM. However, there are large unsampled regions of this dihedral (see figure of Voth et al attached). How would I define the min/max in the xml file in that case? Is it possible to use intervals?

Best,

Franz

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