Hi everyone,
I am trying to perform a QM/MM geometry optimization after an MD simulation using the Gromacs-Cp2k interface. I would like to use the L-BFGS integrator for minimization, but I receive the following error:
Fatal error:
The combination of constraints and L-BFGS minimization is not implemented."
Either do not use constraints or use a different minimizer (e.g., steepest descent).
I understand that this algorithm is not implemented with constraints. Even when I set constraints = none, I get this error. How can I overcome this error?
Any suggestions are highly appreciated. Thank you in advance.