Hello all,

I’m attempting to extend the shake routine to constrain NH3 (both bonds and angles).

At present, the routie will only constrain the bonds. So short of having to explicitly invert the 6x6 matix (it could probably be reduced to 5x5 with 3 bonds and 2 angles) on the RHS of the Lagrange multipliers equation, is there an easier way: i.e. could i constrain the bond and angles seperately in two steps?

Regards,

Tamara