[DFTB-Plus-User] Geometry optimisation with dihedral constraint

[Simon Ghysbrecht]

Hi all,

Is it at all possible to do a geometry optimisation with a dihedral constraint? Or does anyone know of a way to do this based on position restraints (i.e. using the Constraints keyword in the Driver section).

Another option I’m considering is doing it with Plumed (which I am already using in combination with DFTB+), but it is not entirely clear  to me yet how to do that.

Best,

Simon Ghysbrecht