I am running a CP2K NVT molecular dynamics simulation and want to apply an angle constraint between three atoms. In my previous simulations, I used a bond constraint between two atoms, and it was easy to obtain the constraint force by multiplying the output Lagrange multiplier with the constrained bond length. However, I am not sure how to calculate the constraint force when I have an angle constraint instead of a bond constraint.
Can anyone suggest a way to obtain the constraint force for an angle constraint in CP2K NVT MD simulation? Any help would be greatly appreciated. Thanks in advance!