Is it possible to run QM/MM optimizations using the L-BFGS algorithm and constraints to your system?
It is not possible to do constrained optimization with the L-BFGS algorithm for QM/MM.
Is it possible to run QM/MM optimizations using the L-BFGS algorithm and constraints to your system?
It is not possible to do constrained optimization with the L-BFGS algorithm for QM/MM.