qmmm_method

  method   [method1]  [method2]  [method3]

This directive controls which optimization algorithm will be used for the regions as defined by qmmm_region directive. The allowed values are bfgs aka DRIVER, lbfgs limited memory version of quasi-newton, and sd simple steepest descent algorithm. The use of this directive is not recommended in all but special cases. In particular, bfgs should be used for QM region if there are any constraints, sd method should always be used for classical solute and solvent atoms with shake constraints.